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

• ChemBase编号: 424971
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: C1(C(=O)O)(CN(c2nc3c(nc2)cccc3)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCCN(C1)c1cnc2c(n1)cccc2)C(=O)O
• InChI: InChI=1S/C21H20FN3O2/c22-16-8-6-15(7-9-16)12-21(20(26)27)10-3-11-25(14-21)19-13-23-17-4-1-2-5-18(17)24-19/h1-2,4-9,13H,3,10-12,14H2,(H,26,27)
• InChIKey: QOJJQLHBNKABBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2124996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.181704
• LogD (pH = 7.4): 1.4696666
• Log P: 4.265049
• 摩尔折射率: 99.8338 cm^3
• 极化性: 39.104046 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: 2.91
• LOG S: -3.95
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4