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

• ChemBase编号: 619422
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C19H30N4O/c1-15(2)12-23-18-7-5-4-6-17(18)20-19(23)14-22-10-9-21(3)16(13-22)8-11-24/h4-7,15-16,24H,8-14H2,1-3H3
• InChIKey: VVMOPJSIDOESHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52315134
• LogD (pH = 7.4): 1.2949593
• Log P: 2.0187907
• 摩尔折射率: 98.3571 cm^3
• 极化性: 39.64047 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -1.56
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5