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

• ChemBase编号: 334637
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C22H34N4O/c1-18(2)7-10-25-13-12-24(16-21(25)8-14-27)17-22-23-9-11-26(22)20-6-4-5-19(3)15-20/h4-6,9,11,15,18,21,27H,7-8,10,12-14,16-17H2,1-3H3
• InChIKey: SGFIUNWGHIUDTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25231397
• LogD (pH = 7.4): 1.6099803
• Log P: 3.1520574
• 摩尔折射率: 122.2175 cm^3
• 极化性: 44.25349 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -2.29
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7