2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-cyclohexylbenzamide

• ChemBase编号: 461622
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: c1(C(=O)NC2CCCCC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC1CCCCC1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H27ClN2O3/c1-14(24)23-11-9-17(10-12-23)26-19-8-7-15(21)13-18(19)20(25)22-16-5-3-2-4-6-16/h7-8,13,16-17H,2-6,9-12H2,1H3,(H,22,25)
• InChIKey: PWBBLXXRTGMTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-cyclohexylbenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-cyclohexylbenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-cyclohexylbenzamide

理论计算性质

JChem

• Acid pKa: 13.812328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5469065
• LogD (pH = 7.4): 2.5469065
• Log P: 2.5469065
• 摩尔折射率: 102.0376 cm^3
• 极化性: 39.419613 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4