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

• ChemBase编号: 522942
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: c1(C(=O)NCc2nc(cc(n2)C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1nc(C)cc(n1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H25ClN4O3/c1-13-10-14(2)25-20(24-13)12-23-21(28)18-11-16(22)4-5-19(18)29-17-6-8-26(9-7-17)15(3)27/h4-5,10-11,17H,6-9,12H2,1-3H3,(H,23,28)
• InChIKey: IRABEOTYSNMAEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.425067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3687034
• LogD (pH = 7.4): 1.3690014
• Log P: 1.3690056
• 摩尔折射率: 110.994 cm^3
• 极化性: 42.295387 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: 1.01
• LOG S: -5.37
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5