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

• ChemBase编号: 660509
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(=O)C(O)(CNCC2CC2)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCC1CC1
• InChI: InChI=1S/C19H28N2O2/c22-18-19(23,15-20-14-17-9-10-17)11-5-13-21(18)12-4-8-16-6-2-1-3-7-16/h1-3,6-7,17,20,23H,4-5,8-15H2
• InChIKey: HAOYBKULXDKHIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.460763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0093095
• LogD (pH = 7.4): 0.06508572
• Log P: 2.1674042
• 摩尔折射率: 91.8475 cm^3
• 极化性: 36.16645 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: 2.09
• LOG S: -3.29
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8