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

• ChemBase编号: 545376
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C1(C(=O)O)(CN(c2nc3c(nc2)cccc3)CCC1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CC1(CCCN(C1)c1cnc2c(n1)cccc2)C(=O)O
• InChI: InChI=1S/C22H23N3O2/c1-16-7-2-3-8-17(16)13-22(21(26)27)11-6-12-25(15-22)20-14-23-18-9-4-5-10-19(18)24-20/h2-5,7-10,14H,6,11-13,15H2,1H3,(H,26,27)
• InChIKey: DYDBXBYAIJLOSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3436213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6696157
• LogD (pH = 7.4): 1.9290055
• Log P: 4.673697
• 摩尔折射率: 104.6586 cm^3
• 极化性: 41.23224 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: 3.32
• LOG S: -4.28
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4