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

• ChemBase编号: 830165
• 分子式: C23H26F2N4O
• 平均质量: 412.4755464
• 单一同位素质量: 412.20746791
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C23H26F2N4O/c1-16-23(27-22-5-3-2-4-21(22)26-16)15-28-9-10-29(18(14-28)8-11-30)13-17-6-7-19(24)20(25)12-17/h2-7,12,18,30H,8-11,13-15H2,1H3
• InChIKey: DJVAZMGIFWWAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-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): 1.1306074
• LogD (pH = 7.4): 2.56221
• Log P: 2.7399385
• 摩尔折射率: 111.9858 cm^3
• 极化性: 44.37999 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: 3.58
• LOG S: -3.13
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6