2-methyl-6-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 396552
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C24H23N3O3/c1-26-22(28)14-13-21(25-26)24(30)27-15-5-8-20(16-27)23(29)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-14,20H,5,8,15-16H2,1H3
• InChIKey: GNBMFRLVAXURSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]pyridazin-3-one
• 别名: 6-{[3-(4-biphenylylcarbonyl)-1-piperidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.382238
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1572645
• LogD (pH = 7.4): 3.1572647
• Log P: 3.1572647
• 摩尔折射率: 115.9258 cm^3
• 极化性: 44.872322 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -5.28
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4