1-(2-cyclohexylethyl)-3-hydroxy-3-{[(pyridin-4-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 458016
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(=O)C(O)(CNCc2ccncc2)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccncc1)CCC1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c24-19-20(25,16-22-15-18-7-11-21-12-8-18)10-4-13-23(19)14-9-17-5-2-1-3-6-17/h7-8,11-12,17,22,25H,1-6,9-10,13-16H2
• InChIKey: FHLYTNYLHGEKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[(pyridin-4-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[(pyridin-4-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[(pyridin-4-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.83448285
• LogD (pH = 7.4): 0.86085486
• Log P: 1.9168229
• 摩尔折射率: 98.8156 cm^3
• 极化性: 38.94531 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.35
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7