N-(5-chloro-2-methoxyphenyl)-3-[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 338334
• 分子式: C21H25ClN4O4
• 平均质量: 432.9006
• 单一同位素质量: 432.15643298
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1ccc(=O)n(n1)C)Cl
• InChI: InChI=1S/C21H25ClN4O4/c1-25-20(28)10-7-16(24-25)21(29)26-11-3-4-14(13-26)5-9-19(27)23-17-12-15(22)6-8-18(17)30-2/h6-8,10,12,14H,3-5,9,11,13H2,1-2H3,(H,23,27)
• InChIKey: FZAAXFAVKLFWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1916916
• LogD (pH = 7.4): 2.1916869
• Log P: 2.1916919
• 摩尔折射率: 115.7709 cm^3
• 极化性: 43.213245 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -6.52
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5