4-[(4-chlorophenyl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 769895
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(N2CCC(C(=O)O)(Cc3ccc(Cl)cc3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)(Cc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C19H22ClN3O2/c1-2-16-11-17(22-13-21-16)23-9-7-19(8-10-23,18(24)25)12-14-3-5-15(20)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3,(H,24,25)
• InChIKey: QWZIMZPGLMKOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-chlorobenzyl)-1-(6-ethylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9394712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5336282
• LogD (pH = 7.4): 1.2960163
• Log P: 2.6335263
• 摩尔折射率: 99.0665 cm^3
• 极化性: 37.42606 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.62
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5