2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzamide

• ChemBase编号: 576643
• 分子式: C22H27ClN4O3
• 平均质量: 430.92778
• 单一同位素质量: 430.17716842
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCc1nc(C)cc(n1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H27ClN4O3/c1-14-12-15(2)26-21(25-14)6-9-24-22(29)19-13-17(23)4-5-20(19)30-18-7-10-27(11-8-18)16(3)28/h4-5,12-13,18H,6-11H2,1-3H3,(H,24,29)
• InChIKey: DAOFUJGJHGFUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.69883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5590241
• LogD (pH = 7.4): 1.5597762
• Log P: 1.559786
• 摩尔折射率: 115.6934 cm^3
• 极化性: 44.12986 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -5.77
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6