4-[2-(1H-imidazol-2-yl)benzoyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 665362
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C23H26N4O2/c1-23(2)16-26(14-15-27(23)17-8-10-18(29-3)11-9-17)22(28)20-7-5-4-6-19(20)21-24-12-13-25-21/h4-13H,14-16H2,1-3H3,(H,24,25)
• InChIKey: HPTWDXCYQQZUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-imidazol-2-yl)benzoyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-[2-(1H-imidazol-2-yl)benzoyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[2-(1H-imidazol-2-yl)benzoyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• Acid pKa: 12.354392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8759184
• LogD (pH = 7.4): 3.4361453
• Log P: 3.4552586
• 摩尔折射率: 125.055 cm^3
• 极化性: 43.817894 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.4
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4