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

• ChemBase编号: 501146
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C(CN(Cc2nc3c(nc2C)cccc3)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C22H32N4O/c1-17-22(24-21-10-6-5-9-20(21)23-17)16-25-12-13-26(19(15-25)11-14-27)18-7-3-2-4-8-18/h5-6,9-10,18-19,27H,2-4,7-8,11-16H2,1H3
• InChIKey: WDJMGCKOUSNBQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74872607
• LogD (pH = 7.4): 0.7569548
• Log P: 2.5293322
• 摩尔折射率: 107.9546 cm^3
• 极化性: 44.011143 Å^3
• 极化表面积: 52.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -2.51
• 极化表面积: 52.49 Å^2