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

• ChemBase编号: 358450
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: N1=C(C(=O)N2CC(C(=O)c3cc4c(cc(cc4)OC)cc3)CCC2)CCC(=O)N1C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C23H25N3O4/c1-25-21(27)10-9-20(24-25)23(29)26-11-3-4-18(14-26)22(28)17-6-5-16-13-19(30-2)8-7-15(16)12-17/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3
• InChIKey: TUDWIXMBIOLKON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.315989
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2164426
• LogD (pH = 7.4): 2.2164428
• Log P: 2.2164428
• 摩尔折射率: 112.633 cm^3
• 极化性: 44.184605 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.47
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 3