4-(3-{4-[2-(1H-imidazol-1-yl)ethyl]piperazine-1-carbonyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 461522
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCN(CC1)CCn1cncc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)CCn1cncc1
• InChI: InChI=1S/C21H30N4O2/c1-21(2,27)7-6-18-4-3-5-19(16-18)20(26)25-14-12-23(13-15-25)10-11-24-9-8-22-17-24/h3-5,8-9,16-17,27H,6-7,10-15H2,1-2H3
• InChIKey: GNZWOVQMAYEXNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{4-[2-(1H-imidazol-1-yl)ethyl]piperazine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(3-{4-[2-(imidazol-1-yl)ethyl]piperazine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-[3-({4-[2-(1H-imidazol-1-yl)ethyl]-1-piperazinyl}carbonyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26866457
• LogD (pH = 7.4): 1.5323926
• Log P: 1.6883166
• 摩尔折射率: 108.1493 cm^3
• 极化性: 41.083706 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.57
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7