2-[1-(2,2-dimethylpropyl)-4-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 504936
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C23H38N4O/c1-18(2)14-27-21-9-7-6-8-20(21)24-22(27)16-25-11-12-26(17-23(3,4)5)19(15-25)10-13-28/h6-9,18-19,28H,10-17H2,1-5H3
• InChIKey: XJJNXTAYLNCYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52872646
• LogD (pH = 7.4): 2.274044
• Log P: 3.641095
• 摩尔折射率: 116.4994 cm^3
• 极化性: 47.025215 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -2.36
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7