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

• ChemBase编号: 574525
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: C1(CN(c2c(C(=O)N)cccn2)CCC1)(C(=O)O)Cc1c(F)cccc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCCC(C1)(Cc1ccccc1F)C(=O)O
• InChI: InChI=1S/C19H20FN3O3/c20-15-7-2-1-5-13(15)11-19(18(25)26)8-4-10-23(12-19)17-14(16(21)24)6-3-9-22-17/h1-3,5-7,9H,4,8,10-12H2,(H2,21,24)(H,25,26)
• InChIKey: UWWYOJTZWAGCDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9656136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.258179
• LogD (pH = 7.4): -0.28358898
• Log P: 1.5206469
• 摩尔折射率: 95.3629 cm^3
• 极化性: 35.398098 Å^3
• 极化表面积: 96.52 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.54
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 5