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

• ChemBase编号: 770526
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(C(=O)O)(CN(c2nc(ccn2)N)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCCN(C1)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-25-14-5-2-4-13(10-14)11-18(16(23)24)7-3-9-22(12-18)17-20-8-6-15(19)21-17/h2,4-6,8,10H,3,7,9,11-12H2,1H3,(H,23,24)(H2,19,20,21)
• InChIKey: OXAAWTLMNLAMGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9054065
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1148434
• LogD (pH = 7.4): 0.68861306
• Log P: 1.0906479
• 摩尔折射率: 95.9989 cm^3
• 极化性: 35.623013 Å^3
• 极化表面积: 101.57 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: 3.28
• LOG S: -4.1
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5