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

• ChemBase编号: 441732
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C1(C(=O)O)(CN(c2nc3c(nc2)cccc3)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCCN(C1)c1cnc2c(n1)cccc2)C(=O)O
• InChI: InChI=1S/C22H23N3O3/c1-28-17-7-4-6-16(12-17)13-22(21(26)27)10-5-11-25(15-22)20-14-23-18-8-2-3-9-19(18)24-20/h2-4,6-9,12,14H,5,10-11,13,15H2,1H3,(H,26,27)
• InChIKey: PCPGWSXXUZHHBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.135733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.788549
• LogD (pH = 7.4): 1.1060905
• Log P: 3.9517236
• 摩尔折射率: 106.0806 cm^3
• 极化性: 41.972492 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.92
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5