1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 325588
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: C1(C(=O)O)(CN(c2nc(ccn2)N)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C17H19ClN4O2/c18-13-4-1-3-12(9-13)10-17(15(23)24)6-2-8-22(11-17)16-20-7-5-14(19)21-16/h1,3-5,7,9H,2,6,8,10-11H2,(H,23,24)(H2,19,20,21)
• InChIKey: AYKPFKQETGKZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(4-aminopyrimidin-2-yl)-3-(3-chlorobenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9613967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8790774
• LogD (pH = 7.4): 1.4519747
• Log P: 1.8543178
• 摩尔折射率: 94.3405 cm^3
• 极化性: 34.98723 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: 3.96
• LOG S: -4.72
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4