3-{[(furan-2-ylmethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase ID: 717276
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: C1(=O)C(O)(CNCc2occc2)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCc1ccco1
• InChI: InChI=1S/C20H26N2O3/c23-19-20(24,16-21-15-18-10-5-14-25-18)11-6-13-22(19)12-4-9-17-7-2-1-3-8-17/h1-3,5,7-8,10,14,21,24H,4,6,9,11-13,15-16H2
• InChIKey: WOKMGYXMAPKHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(furan-2-ylmethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC Traditional name: 3-{[(furan-2-ylmethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• Synonyms: 3-{[(2-furylmethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15119697
• LogD (pH = 7.4): 1.7934225
• Log P: 2.1715467
• Molar Refractivity: 96.909 cm^3
• Polarizability: 37.823906 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.75
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 8