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

• ChemBase编号: 794299
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C1(=O)C(O)(CNCc2cscc2)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCc1cscc1
• InChI: InChI=1S/C20H26N2O2S/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: BWQVVYNROWXUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(3-phenylpropyl)-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(3-phenylpropyl)-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(3-phenylpropyl)-3-{[(3-thienylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.104363024
• LogD (pH = 7.4): 1.7850431
• Log P: 2.891742
• 摩尔折射率: 101.6239 cm^3
• 极化性: 39.608486 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.32
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8