1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 566072
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: n1c(N2CCC(C(=O)O)(Cc3ccc(Cl)cc3)CC2)nccc1N
• Canonical SMILES: Clc1ccc(cc1)CC1(CCN(CC1)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C17H19ClN4O2/c18-13-3-1-12(2-4-13)11-17(15(23)24)6-9-22(10-7-17)16-20-8-5-14(19)21-16/h1-5,8H,6-7,9-11H2,(H,23,24)(H2,19,20,21)
• InChIKey: WVLPGDCESFXALO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9867685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7241291
• LogD (pH = 7.4): 1.2979151
• Log P: 1.6991806
• 摩尔折射率: 94.4945 cm^3
• 极化性: 34.986855 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 3.93
• LOG S: -4.69
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4