3-[(cyclohexylamino)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 780622
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(=O)C(CNC2CCCCC2)(O)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C20H30N2O2/c23-19-20(24,16-21-18-10-5-2-6-11-18)13-7-14-22(19)15-12-17-8-3-1-4-9-17/h1,3-4,8-9,18,21,24H,2,5-7,10-16H2
• InChIKey: QBASEYLTPGJZNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.464654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45566133
• LogD (pH = 7.4): 0.4815304
• Log P: 2.741529
• 摩尔折射率: 96.3187 cm^3
• 极化性: 38.009636 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.71
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6