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

• ChemBase编号: 432477
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(=O)C(O)(CNCCc2ncccc2C)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1ncccc1C)CCC1CCCCC1
• InChI: InChI=1S/C22H35N3O2/c1-18-7-5-13-24-20(18)10-14-23-17-22(27)12-6-15-25(21(22)26)16-11-19-8-3-2-4-9-19/h5,7,13,19,23,27H,2-4,6,8-12,14-17H2,1H3
• InChIKey: RZWHFJOCWCJAJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27453446
• LogD (pH = 7.4): 1.2962431
• Log P: 2.748729
• 摩尔折射率: 108.034 cm^3
• 极化性: 42.479145 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -2.92
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8