2-{1-[(4-methylphenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 364959
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C24H30N4O/c1-18-7-9-20(10-8-18)15-28-13-12-27(16-21(28)11-14-29)17-24-19(2)25-22-5-3-4-6-23(22)26-24/h3-10,21,29H,11-17H2,1-2H3
• InChIKey: IEXPYEPNUFXFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methylbenzyl)-4-[(3-methyl-2-quinoxalinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45583856
• LogD (pH = 7.4): 2.2246394
• Log P: 2.967956
• 摩尔折射率: 116.5942 cm^3
• 极化性: 46.91463 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.0
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6