2-[1-(3-methylbutyl)-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 580192
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(N(CCC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H32N4O/c1-16(2)8-10-25-12-11-24(14-18(25)9-13-26)15-21-17(3)22-19-6-4-5-7-20(19)23-21/h4-7,16,18,26H,8-15H2,1-3H3
• InChIKey: ZWZQYTNTNLMMJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79983896
• LogD (pH = 7.4): 0.8424063
• Log P: 2.3409796
• 摩尔折射率: 105.3626 cm^3
• 极化性: 42.903675 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -2.23
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6