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

• ChemBase编号: 446963
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: c1(N2CCC(C(=O)O)(Cc3c(Cl)cccc3)CC2)ncccn1
• Canonical SMILES: Clc1ccccc1CC1(CCN(CC1)c1ncccn1)C(=O)O
• InChI: InChI=1S/C17H18ClN3O2/c18-14-5-2-1-4-13(14)12-17(15(22)23)6-10-21(11-7-17)16-19-8-3-9-20-16/h1-5,8-9H,6-7,10-12H2,(H,22,23)
• InChIKey: NEOPSLCTADRPND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0896616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0896082
• LogD (pH = 7.4): 0.4629513
• Log P: 3.227526
• 摩尔折射率: 89.4806 cm^3
• 极化性: 33.838654 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: 3.84
• LOG S: -4.5
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4