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

• ChemBase编号: 365315
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CCCn2c(ncc2)C)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H26N4O3/c1-16-21-9-11-22(16)10-5-8-19(25)23-12-14-24(15-13-23)20(26)17-6-3-4-7-18(17)27-2/h3-4,6-7,9,11H,5,8,10,12-15H2,1-2H3
• InChIKey: LXHWTPQPEDIRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 1-(2-methoxybenzoyl)-4-[4-(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): -0.39680925
• LogD (pH = 7.4): 0.37103358
• Log P: 0.61610043
• 摩尔折射率: 102.9598 cm^3
• 极化性: 39.083885 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.37
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6