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Showing NP-Card for 2-(5-Methyl-2-furanyl)-3-piperidinol (NP0336570)

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Record Information
Version2.0
Created at2024-09-11 06:54:25 UTC
Updated at2024-09-11 06:54:25 UTC
NP-MRD IDNP0336570
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(5-Methyl-2-furanyl)-3-piperidinol
Description Based on a literature review very few articles have been published on 2-(5-Methyl-2-furanyl)-3-piperidinol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336570 (2-(5-Methyl-2-furanyl)-3-piperidinol)


  Mrv2104 05262309262D          

 13 14  0  0  0  0            999 V2000
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    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
    3.1637    1.0206    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
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3D MOL for NP0336570 (2-(5-Methyl-2-furanyl)-3-piperidinol)

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3D SDF for NP0336570 (2-(5-Methyl-2-furanyl)-3-piperidinol)

  Mrv2104 05262309262D          

 13 14  0  0  0  0            999 V2000
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    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
    3.1637    1.0206    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(O1)C1NCCCC1O

> <INCHI_IDENTIFIER>
InChI=1/C10H15NO2/c1-7-4-5-9(13-7)10-8(12)3-2-6-11-10/h4-5,8,10-12H,2-3,6H2,1H3

> <INCHI_KEY>
KHCYBVSLKKTRRJ-UHFFFAOYNA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.235

> <EXACT_MASS>
181.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.331323638450534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-methylfuran-2-yl)piperidin-3-ol

> <JCHEM_LOGP>
0.6266322073333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.317712707587999

> <JCHEM_PKA_STRONGEST_BASIC>
8.004662972725631

> <JCHEM_POLAR_SURFACE_AREA>
45.4

> <JCHEM_REFRACTIVITY>
50.02029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-methylfuran-2-yl)piperidin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336570 (2-(5-Methyl-2-furanyl)-3-piperidinol)
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PDB for NP0336570 (2-(5-Methyl-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       3.460   0.659   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.136   8.895   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       5.906   1.905   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.469   8.125   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.469   6.585   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.468   5.815   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.890   3.370   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    2   11                                                       
CONECT    7    1    4   13                                                  
CONECT    8    3   10   12                                                  
CONECT    9    5   10   13                                                  
CONECT   10    8    9   11                                                  
CONECT   11    6   10                                                       
CONECT   12    8                                                            
CONECT   13    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0336570 (2-(5-Methyl-2-furanyl)-3-piperidinol)
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SMILES for NP0336570 (2-(5-Methyl-2-furanyl)-3-piperidinol)
CC1=CC=C(O1)C1NCCCC1O
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INCHI for NP0336570 (2-(5-Methyl-2-furanyl)-3-piperidinol)
InChI=1/C10H15NO2/c1-7-4-5-9(13-7)10-8(12)3-2-6-11-10/h4-5,8,10-12H,2-3,6H2,1H3
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SynonymsNot Available
Chemical FormulaC10H15NO2
Average Mass181.2350 Da
Monoisotopic Mass181.11028 Da
IUPAC Name2-(5-methylfuran-2-yl)piperidin-3-ol
Traditional Name2-(5-methylfuran-2-yl)piperidin-3-ol
CAS Registry NumberNot Available
SMILES
CC1=CC=C(O1)C1NCCCC1O
InChI Identifier
InChI=1/C10H15NO2/c1-7-4-5-9(13-7)10-8(12)3-2-6-11-10/h4-5,8,10-12H,2-3,6H2,1H3
InChI KeyKHCYBVSLKKTRRJ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.63ChemAxon
pKa (Strongest Acidic)14.32ChemAxon
pKa (Strongest Basic)8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area45.4 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.02 m³·mol⁻¹ChemAxon
Polarizability20.33 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