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

• ChemBase ID: 764163
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: C1(=O)C(O)(CNCc2cocc2)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCc1cocc1
• InChI: InChI=1S/C20H26N2O3/c23-19-20(24,16-21-14-18-9-13-25-15-18)10-5-12-22(19)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,9,13,15,21,24H,4-5,8,10-12,14,16H2
• InChIKey: NPUYGBSEBORRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24420068
• LogD (pH = 7.4): 1.4901093
• Log P: 2.2515457
• Molar Refractivity: 97.0315 cm^3
• Polarizability: 37.823147 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