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

• ChemBase编号: 428827
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C21H34N4O/c1-4-25-20-8-6-5-7-19(20)22-21(25)16-23-12-13-24(11-9-17(2)3)18(15-23)10-14-26/h5-8,17-18,26H,4,9-16H2,1-3H3
• InChIKey: KIZJTCXRQASHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1-(3-methylbutyl)-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): -0.47952175
• LogD (pH = 7.4): 1.2002393
• Log P: 2.7422137
• 摩尔折射率: 107.7837 cm^3
• 极化性: 43.332726 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: 3.95
• LOG S: -2.29
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6