2-methyl-6-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 819172
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: N1=C(C(=O)N2CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H25N3O4/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/h2-4,7-12,18H,5-6,13-16H2,1H3
• InChIKey: PPIPAWRPRKPIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
• 别名: 2-methyl-6-{[3-(4-phenoxybenzoyl)-1-piperidinyl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.497437
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8849244
• LogD (pH = 7.4): 2.8849244
• Log P: 2.8849244
• 摩尔折射率: 115.9604 cm^3
• 极化性: 44.501865 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: 4.47
• LOG S: -4.98
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5