2-[1-(cyclohexylmethyl)-4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 697159
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C23H36N4O/c1-2-27-22-11-7-6-10-21(22)24-23(27)18-25-13-14-26(20(17-25)12-15-28)16-19-8-4-3-5-9-19/h6-7,10-11,19-20,28H,2-5,8-9,12-18H2,1H3
• InChIKey: DREVUJNJYQJPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[(1-ethyl-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): -0.10864512
• LogD (pH = 7.4): 1.4263961
• Log P: 3.2455788
• 摩尔折射率: 115.1065 cm^3
• 极化性: 46.286255 Å^3
• 极化表面积: 44.53 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: 4.61
• LOG S: -2.88
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6