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

• ChemBase编号: 618156
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H30N4O/c1-22-19-9-5-4-8-18(19)21-20(22)15-23-11-12-24(16-6-2-3-7-16)17(14-23)10-13-25/h4-5,8-9,16-17,25H,2-3,6-7,10-15H2,1H3
• InChIKey: RMHJRNQFSWIJDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1320101
• LogD (pH = 7.4): 0.51764405
• Log P: 2.1291895
• 摩尔折射率: 101.0261 cm^3
• 极化性: 40.748547 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.06
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5