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

• ChemBase编号: 755569
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: C1(C(=O)O)(CN(c2ncccn2)CCC1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CC1(CCCN(C1)c1ncccn1)C(=O)O
• InChI: InChI=1S/C17H18FN3O2/c18-14-6-2-1-5-13(14)11-17(15(22)23)7-3-10-21(12-17)16-19-8-4-9-20-16/h1-2,4-6,8-9H,3,7,10-12H2,(H,22,23)
• InChIKey: DCGQUDGUSLJEEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.080805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7733921
• LogD (pH = 7.4): 0.15140764
• Log P: 2.9167316
• 摩尔折射率: 84.7382 cm^3
• 极化性: 31.645658 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: 3.34
• LOG S: -3.96
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4