1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 738394
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(c(nc1)C)C)CN1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1cnc(n1C)C
• InChI: InChI=1S/C18H24N4O2/c1-14-19-12-16(20(14)2)13-21-8-10-22(11-9-21)18(23)15-4-6-17(24-3)7-5-15/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: OISULIMKCHULSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-methoxybenzoyl)piperazine
• 别名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4588396
• LogD (pH = 7.4): 0.68304175
• Log P: 0.83343154
• 摩尔折射率: 94.2254 cm^3
• 极化性: 35.615604 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.96
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4