2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(1-methyl-6-oxopiperidin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 535884
• 分子式: C18H18Cl2N4O3
• 平均质量: 409.26652
• 单一同位素质量: 408.07559582
• SMILES: c1(C(=O)NC2CN(C(=O)CC2)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C1CCC(CN1C)NC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H18Cl2N4O3/c1-24-9-10(5-6-16(24)25)22-17(26)12-8-21-15(23-18(12)27)7-11-13(19)3-2-4-14(11)20/h2-4,8,10H,5-7,9H2,1H3,(H,22,26)(H,21,23,27)
• InChIKey: SLPUAQGIFAEPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(1-methyl-6-oxopiperidin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(1-methyl-6-oxopiperidin-3-yl)pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-(1-methyl-6-oxopiperidin-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.861563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0551028
• LogD (pH = 7.4): 3.0549598
• Log P: 3.0551054
• 摩尔折射率: 102.8035 cm^3
• 极化性: 38.755817 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.9
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4