N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 575094
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCC(N1CCCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCCC1)CNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C19H23ClN4O2/c1-13-21-11-16(19(26)23-13)18(25)22-12-17(24-9-3-2-4-10-24)14-5-7-15(20)8-6-14/h5-8,11,17H,2-4,9-10,12H2,1H3,(H,22,25)(H,21,23,26)
• InChIKey: VTGPXNJDXKHGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.947433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1149957
• LogD (pH = 7.4): 3.5379367
• Log P: 3.7118263
• 摩尔折射率: 102.8649 cm^3
• 极化性: 38.91307 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.23
• LOG S: -3.84
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5