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

• ChemBase编号: 777103
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCN(C(=O)CCCn2cncc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C19H24N4O3/c1-26-17-5-2-4-16(14-17)19(25)23-12-10-22(11-13-23)18(24)6-3-8-21-9-7-20-15-21/h2,4-5,7,9,14-15H,3,6,8,10-13H2,1H3
• InChIKey: XYAZZIRRMOETPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.039828785
• LogD (pH = 7.4): 0.42433745
• Log P: 0.4930357
• 摩尔折射率: 98.5191 cm^3
• 极化性: 37.32134 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: 0.4
• LOG S: -2.14
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6