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

• ChemBase编号: 485558
• 分子式: C18H18ClFN2O2
• 平均质量: 348.7991232
• 单一同位素质量: 348.10408373
• SMILES: C1(CN(c2ncccc2F)CCC1)(C(=O)O)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1ncccc1F)C(=O)O
• InChI: InChI=1S/C18H18ClFN2O2/c19-14-5-1-4-13(10-14)11-18(17(23)24)7-3-9-22(12-18)16-15(20)6-2-8-21-16/h1-2,4-6,8,10H,3,7,9,11-12H2,(H,23,24)
• InChIKey: IESGEADFIMIWIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7732017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0995023
• LogD (pH = 7.4): 1.4443449
• Log P: 3.9574792
• 摩尔折射率: 91.0893 cm^3
• 极化性: 34.41739 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.72
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4