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

• ChemBase编号: 744579
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H30N4O/c1-18-7-9-19(10-8-18)15-27-13-12-26(16-20(27)11-14-28)17-23-24-21-5-3-4-6-22(21)25(23)2/h3-10,20,28H,11-17H2,1-2H3
• InChIKey: CKRCUWVJZAFVHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41594523
• LogD (pH = 7.4): 2.243283
• Log P: 3.0123823
• 摩尔折射率: 114.2667 cm^3
• 极化性: 45.49721 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: 3.71
• LOG S: -2.85
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6