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

• ChemBase编号: 345303
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: C1(C(=O)O)(CN(c2ncccn2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1ncccn1)C(=O)O
• InChI: InChI=1S/C17H18ClN3O2/c18-14-5-1-4-13(10-14)11-17(15(22)23)6-2-9-21(12-17)16-19-7-3-8-20-16/h1,3-5,7-8,10H,2,6,9,11-12H2,(H,22,23)
• InChIKey: ULXPSNOJMKKQPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0745387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.229423
• LogD (pH = 7.4): 0.60973126
• Log P: 3.3760214
• 摩尔折射率: 89.3266 cm^3
• 极化性: 33.836227 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: 3.88
• LOG S: -4.54
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4