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

• ChemBase ID: 649420
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: C1(=O)C(O)(CNCc2sccc2)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCc1cccs1
• InChI: InChI=1S/C20H26N2O2S/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: PNUIRUVXUGAZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31479022
• LogD (pH = 7.4): 2.021798
• Log P: 3.0241816
• Molar Refractivity: 101.408 cm^3
• Polarizability: 39.611115 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -4.32
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8