3-[(cyclopentylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 529185
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(=O)C(CNC2CCCC2)(O)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNC1CCCC1
• InChI: InChI=1S/C20H30N2O2/c23-19-20(24,16-21-18-11-4-5-12-18)13-7-15-22(19)14-6-10-17-8-2-1-3-9-17/h1-3,8-9,18,21,24H,4-7,10-16H2
• InChIKey: ZGWPUEHCYLMLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.462103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4453654
• LogD (pH = 7.4): 0.56710124
• Log P: 2.741529
• 摩尔折射率: 96.3187 cm^3
• 极化性: 38.009808 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7