2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 479685
• 分子式: C20H23ClN4O3
• 平均质量: 402.87462
• 单一同位素质量: 402.1458683
• SMILES: c1(C(=O)NC(c2ncncc2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(c1ccncn1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H23ClN4O3/c1-13(18-5-8-22-12-23-18)24-20(27)17-11-15(21)3-4-19(17)28-16-6-9-25(10-7-16)14(2)26/h3-5,8,11-13,16H,6-7,9-10H2,1-2H3,(H,24,27)
• InChIKey: CBYVONDAOPZWLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.623582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1988126
• LogD (pH = 7.4): 1.1988344
• Log P: 1.1988349
• 摩尔折射率: 106.272 cm^3
• 极化性: 40.611694 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -4.16
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5