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

• ChemBase编号: 741749
• 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(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H30N4O/c1-16(2)8-10-24-12-11-23(14-17(24)9-13-25)15-20-21-18-6-4-5-7-19(18)22(20)3/h4-8,17,25H,9-15H2,1-3H3
• InChIKey: YAJJTSKFSJWSJE-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-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-(3-methyl-2-buten-1-yl)-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): -0.4188127
• LogD (pH = 7.4): 1.4036628
• Log P: 2.1357338
• 摩尔折射率: 103.7311 cm^3
• 极化性: 41.25185 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: 3.23
• LOG S: -2.18
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6