1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 671201
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(ncc1)C)C(CC(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CC(n1ccnc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-15(24-9-8-21-16(24)2)14-19(25)22-10-12-23(13-11-22)20(26)17-4-6-18(27-3)7-5-17/h4-9,15H,10-14H2,1-3H3
• InChIKey: RFNZLOCRCUQHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
• 别名: 1-(4-methoxybenzoyl)-4-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26513058
• LogD (pH = 7.4): 0.5101047
• Log P: 0.74401426
• 摩尔折射率: 102.6236 cm^3
• 极化性: 39.08099 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.39
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5