ethyl 4-[(4-methoxyphenyl)methyl]-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 377795
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(=O)n(n1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H27N3O5/c1-4-30-21(28)22(15-16-5-7-17(29-3)8-6-16)11-13-25(14-12-22)20(27)18-9-10-19(26)24(2)23-18/h5-10H,4,11-15H2,1-3H3
• InChIKey: JXKITLSWXAULRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0793104
• LogD (pH = 7.4): 2.0793104
• Log P: 2.0793104
• 摩尔折射率: 112.3044 cm^3
• 极化性: 42.720634 Å^3
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.54
• LOG S: -4.15
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4