2-{[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 397050
• 分子式: C24H38N2O4
• 平均质量: 418.56952
• 单一同位素质量: 418.28315771
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C2CC(CCC2)(C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C1CCCC(C1)(C)C)OC
• InChI: InChI=1S/C24H38N2O4/c1-24(2)11-5-6-18(17-24)26-13-9-19(10-14-26)30-22-16-20(29-4)7-8-21(22)23(27)25-12-15-28-3/h7-8,16,18-19H,5-6,9-15,17H2,1-4H3,(H,25,27)
• InChIKey: CWFYGKSBPLIVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-{[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(3,3-dimethylcyclohexyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35970566
• LogD (pH = 7.4): 0.56577903
• Log P: 3.098387
• 摩尔折射率: 119.492 cm^3
• 极化性: 46.581966 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.8
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6