3-[(4-fluorophenyl)methyl]-1-(3-fluoropyridin-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 605344
• 分子式: C18H18F2N2O2
• 平均质量: 332.3445264
• 单一同位素质量: 332.13363427
• SMILES: C1(CN(c2ncccc2F)CCC1)(C(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCCN(C1)c1ncccc1F)C(=O)O
• InChI: InChI=1S/C18H18F2N2O2/c19-14-6-4-13(5-7-14)11-18(17(23)24)8-2-10-22(12-18)16-15(20)3-1-9-21-16/h1,3-7,9H,2,8,10-12H2,(H,23,24)
• InChIKey: OOVBRWMAKAASFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-1-(3-fluoropyridin-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-1-(3-fluoropyridin-2-yl)piperidine-3-carboxylic acid
• 别名: 3-(4-fluorobenzyl)-1-(3-fluoropyridin-2-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7734172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6385343
• LogD (pH = 7.4): 0.98323995
• Log P: 3.4963176
• 摩尔折射率: 86.5009 cm^3
• 极化性: 32.236336 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: 3.41
• LOG S: -4.14
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4