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Showing NP-Card for 2-(2-Furanyl)-3-piperidinol (NP0336576)

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Record Information
Version2.0
Created at2024-09-11 06:56:03 UTC
Updated at2024-09-11 06:56:03 UTC
NP-MRD IDNP0336576
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(2-Furanyl)-3-piperidinol
Description2-(2-Furanyl)-3-piperidinol 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. Based on a literature review very few articles have been published on 2-(2-Furanyl)-3-piperidinol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336576 (2-(2-Furanyl)-3-piperidinol)


  Mrv2104 05262309282D          

 12 13  0  0  0  0            999 V2000
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
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3D MOL for NP0336576 (2-(2-Furanyl)-3-piperidinol)

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3D SDF for NP0336576 (2-(2-Furanyl)-3-piperidinol)

  Mrv2104 05262309282D          

 12 13  0  0  0  0            999 V2000
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CCCNC1C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1/C9H13NO2/c11-7-3-1-5-10-9(7)8-4-2-6-12-8/h2,4,6-7,9-11H,1,3,5H2

> <INCHI_KEY>
KPVVMDIEDRJBAF-UHFFFAOYNA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.208

> <EXACT_MASS>
167.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.022950012911757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(furan-2-yl)piperidin-3-ol

> <JCHEM_LOGP>
0.4270708843333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.2942693478336

> <JCHEM_PKA_STRONGEST_BASIC>
7.950380993774544

> <JCHEM_POLAR_SURFACE_AREA>
45.4

> <JCHEM_REFRACTIVITY>
44.87059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(furan-2-yl)piperidin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336576 (2-(2-Furanyl)-3-piperidinol)
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PDB for NP0336576 (2-(2-Furanyl)-3-piperidinol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       5.136   8.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.906   1.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469   8.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.469   6.585   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.468   5.815   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.890   3.370   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   10                                                       
CONECT    6    2   12                                                       
CONECT    7    3    9   11                                                  
CONECT    8    4    9   12                                                  
CONECT    9    7    8   10                                                  
CONECT   10    5    9                                                       
CONECT   11    7                                                            
CONECT   12    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0336576 (2-(2-Furanyl)-3-piperidinol)
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SMILES for NP0336576 (2-(2-Furanyl)-3-piperidinol)
OC1CCCNC1C1=CC=CO1
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INCHI for NP0336576 (2-(2-Furanyl)-3-piperidinol)
InChI=1/C9H13NO2/c11-7-3-1-5-10-9(7)8-4-2-6-12-8/h2,4,6-7,9-11H,1,3,5H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H13NO2
Average Mass167.2080 Da
Monoisotopic Mass167.09463 Da
IUPAC Name2-(furan-2-yl)piperidin-3-ol
Traditional Name2-(furan-2-yl)piperidin-3-ol
CAS Registry NumberNot Available
SMILES
OC1CCCNC1C1=CC=CO1
InChI Identifier
InChI=1/C9H13NO2/c11-7-3-1-5-10-9(7)8-4-2-6-12-8/h2,4,6-7,9-11H,1,3,5H2
InChI KeyKPVVMDIEDRJBAF-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
    • 

  • Piperidine
    • 

  • Furan
    • 

  • Heteroaromatic compound
    • 

  • 1,2-aminoalcohol
    • 

  • Secondary alcohol
    • 

  • Secondary aliphatic amine
    • 

  • Oxacycle
    • 

  • Secondary amine
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • 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
logP0.43ChemAxon
pKa (Strongest Acidic)14.29ChemAxon
pKa (Strongest Basic)7.95ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area45.4 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.87 m³·mol⁻¹ChemAxon
Polarizability18.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available