1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 529742
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(C(C(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)C)c(ncc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C(n1ccnc1C)C
• InChI: InChI=1S/C19H24N4O3/c1-14(23-9-8-20-15(23)2)18(24)21-10-12-22(13-11-21)19(25)16-4-6-17(26-3)7-5-16/h4-9,14H,10-13H2,1-3H3
• InChIKey: RWQUSOJIEQWRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one
• 别名: 1-(4-methoxybenzoyl)-4-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34032696
• LogD (pH = 7.4): 0.45000508
• Log P: 0.6591908
• 摩尔折射率: 97.9993 cm^3
• 极化性: 37.24431 Å^3
• 极化表面积: 67.67 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: 0.4
• LOG S: -2.14
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4