4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 459786
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(nc(ncc1C)C)N1CCC(C(=O)O)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CC1(CCN(CC1)c1nc(C)ncc1C)C(=O)O
• InChI: InChI=1S/C19H22ClN3O2/c1-13-12-21-14(2)22-17(13)23-9-7-19(8-10-23,18(24)25)11-15-3-5-16(20)6-4-15/h3-6,12H,7-11H2,1-2H3,(H,24,25)
• InChIKey: HLBMHAYYFHAMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-chlorobenzyl)-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1109295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.793746
• LogD (pH = 7.4): 1.7028613
• Log P: 2.8431766
• 摩尔折射率: 99.5137 cm^3
• 极化性: 37.3533 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.41
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4