1-(cyclohexylmethyl)-3-hydroxy-3-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 497681
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCCc1ncccc1C
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1ncccc1C)CC1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-17-7-5-12-23-19(17)10-13-22-16-21(26)11-6-14-24(20(21)25)15-18-8-3-2-4-9-18/h5,7,12,18,22,26H,2-4,6,8-11,13-16H2,1H3
• InChIKey: KNOHXRJKKUREJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4534235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6411494
• LogD (pH = 7.4): 0.9296282
• Log P: 2.382114
• 摩尔折射率: 103.356 cm^3
• 极化性: 40.636967 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: 2.16
• LOG S: -2.37
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7