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

• ChemBase编号: 790639
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: C(=O)(c1c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)N(C(c1ncncc1)C)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(C(c1ccncn1)C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H25ClN4O3/c1-14(19-6-9-23-13-24-19)25(3)21(28)18-12-16(22)4-5-20(18)29-17-7-10-26(11-8-17)15(2)27/h4-6,9,12-14,17H,7-8,10-11H2,1-3H3
• InChIKey: RIAPKXCLEVZUOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4224887
• LogD (pH = 7.4): 1.4225107
• Log P: 1.422511
• 摩尔折射率: 111.1687 cm^3
• 极化性: 42.4444 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 0.28
• LOG S: -3.12
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5