2-{4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 315379
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C21H32N4O/c1-15(2)7-9-25-11-10-24(13-18(25)8-12-26)14-20-22-19-6-5-16(3)17(4)21(19)23-20/h5-7,18,26H,8-14H2,1-4H3,(H,22,23)
• InChIKey: BEBPFKULORPHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6,7-dimethyl-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-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 12.074282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.106419615
• LogD (pH = 7.4): 2.195428
• Log P: 2.9389005
• 摩尔折射率: 108.9168 cm^3
• 极化性: 43.018803 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -3.66
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6