3-(4-benzoylpiperazine-1-carbonyl)-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 825529
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1)N1CCN(CC1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C23H21N3O3/c27-21-19(11-12-20(24-21)17-7-3-1-4-8-17)23(29)26-15-13-25(14-16-26)22(28)18-9-5-2-6-10-18/h1-12H,13-16H2,(H,24,27)
• InChIKey: OZMHDJIBZCLBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzoylpiperazine-1-carbonyl)-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(4-benzoylpiperazine-1-carbonyl)-6-phenyl-1H-pyridin-2-one
• 别名: 3-[(4-benzoylpiperazin-1-yl)carbonyl]-6-phenylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.109134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4705976
• LogD (pH = 7.4): 1.4698565
• Log P: 1.4706074
• 摩尔折射率: 112.4101 cm^3
• 极化性: 41.716568 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.57
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3