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

• ChemBase编号: 476313
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)C1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C24H23N3O4/c1-26-22(28)14-13-21(25-26)24(30)27-15-5-6-18(16-27)23(29)17-9-11-20(12-10-17)31-19-7-3-2-4-8-19/h2-4,7-14,18H,5-6,15-16H2,1H3
• InChIKey: ZWWTXUTUTNORFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.497288
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0103264
• LogD (pH = 7.4): 3.0103264
• Log P: 3.0103264
• 摩尔折射率: 117.0304 cm^3
• 极化性: 44.258198 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.72
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5