Np mrd loader

Showing NP-Card for 4-[(2r)-piperidin-2-yl]pyridine (NP0301032)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-10 13:45:34 UTC
Updated at2022-09-10 13:45:34 UTC
NP-MRD IDNP0301032
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-[(2r)-piperidin-2-yl]pyridine
Description(R)-4-(Piperidin-2-yl)pyridine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. 4-[(2r)-piperidin-2-yl]pyridine is found in Marsdenia rostrata. Based on a literature review very few articles have been published on (R)-4-(Piperidin-2-yl)pyridine.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0301032 (4-[(2r)-piperidin-2-yl]pyridine)


  Mrv1652309102215452D          

 12 13  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
Download

3D MOL for NP0301032 (4-[(2r)-piperidin-2-yl]pyridine)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.2652    1.3612   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    1.1836   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.0180   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -0.0872   -0.6170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8493   -1.2858   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -1.2239   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    0.1285    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    0.9974    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    1.1749   -0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.8929    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -0.6719    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    0.4474    0.2255 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    2.2619   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    1.9636   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -0.1761   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -1.4519    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -2.1969   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -1.9735    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -1.4867   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    0.0540    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896    0.6645   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    1.9715    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494    0.5681    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.8670    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.7955    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -1.4192    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  9  1  0
  9  8  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  1 12  2  0
 12 11  1  0
 11 10  2  0
  8  7  1  0
 10  3  1  0
  7 20  1  0
  7 21  1  0
  6 18  1  0
  6 19  1  0
  5 16  1  0
  5 17  1  0
  4 15  1  6
  9 24  1  0
  8 22  1  0
  8 23  1  0
  2 14  1  0
  1 13  1  0
 11 26  1  0
 10 25  1  0
M  END
Download

3D SDF for NP0301032 (4-[(2r)-piperidin-2-yl]pyridine)


  Mrv1652309102215452D          

 12 13  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CC[C@@H](NC1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2/c1-2-6-12-10(3-1)9-4-7-11-8-5-9/h4-5,7-8,10,12H,1-3,6H2/t10-/m1/s1

> <INCHI_KEY>
WERCHVXXXMTJME-SNVBAGLBSA-N

> <FORMULA>
C10H14N2

> <MOLECULAR_WEIGHT>
162.236

> <EXACT_MASS>
162.115698459

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.605846349146205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R)-piperidin-2-yl]pyridine

> <JCHEM_LOGP>
1.2240554203333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.102328041987155

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
48.9613

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R)-piperidin-2-yl]pyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0301032 (4-[(2r)-piperidin-2-yl]pyridine)

Download
PDB for NP0301032 (4-[(2r)-piperidin-2-yl]pyridine)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    3   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    1                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

Download
3D PDB for NP0301032 (4-[(2r)-piperidin-2-yl]pyridine)
Download
SMILES for NP0301032 (4-[(2r)-piperidin-2-yl]pyridine)
C1CC[C@@H](NC1)C1=CC=NC=C1
Download
INCHI for NP0301032 (4-[(2r)-piperidin-2-yl]pyridine)
InChI=1S/C10H14N2/c1-2-6-12-10(3-1)9-4-7-11-8-5-9/h4-5,7-8,10,12H,1-3,6H2/t10-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H14N2
Average Mass162.2360 Da
Monoisotopic Mass162.11570 Da
IUPAC Name4-[(2R)-piperidin-2-yl]pyridine
Traditional Name4-[(2R)-piperidin-2-yl]pyridine
CAS Registry NumberNot Available
SMILES
C1CC[C@@H](NC1)C1=CC=NC=C1
InChI Identifier
InChI=1S/C10H14N2/c1-2-6-12-10(3-1)9-4-7-11-8-5-9/h4-5,7-8,10,12H,1-3,6H2/t10-/m1/s1
InChI KeyWERCHVXXXMTJME-SNVBAGLBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Marsdenia rostrataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentAralkylamines  
Alternative Parents
Substituents
  • Aralkylamine
    • 

  • Pyridine
    • 

  • Piperidine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.22ChemAxon
pKa (Strongest Basic)9.1ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area24.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.96 m³·mol⁻¹ChemAxon
Polarizability18.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID32797749  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound40466221  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]