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

• ChemBase编号: 630170
• 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)c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CC(n1ccnc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-15(24-8-7-21-16(24)2)13-19(25)22-9-11-23(12-10-22)20(26)17-5-4-6-18(14-17)27-3/h4-8,14-15H,9-13H2,1-3H3
• InChIKey: HBGLETGJHSJYAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
• 别名: 1-(3-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): -0.26513055
• LogD (pH = 7.4): 0.5101047
• Log P: 0.74401426
• 摩尔折射率: 102.6236 cm^3
• 极化性: 39.081596 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: 0.61
• LOG S: -2.42
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5