ethyl 4-[(4-chlorophenyl)methyl]-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 579727
• 分子式: C20H24ClN3O4
• 平均质量: 405.87526
• 单一同位素质量: 405.14553394
• SMILES: N1=C(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)CCC(=O)N1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1=NNC(=O)CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O4/c1-2-28-19(27)20(13-14-3-5-15(21)6-4-14)9-11-24(12-10-20)18(26)16-7-8-17(25)23-22-16/h3-6H,2,7-13H2,1H3,(H,23,25)
• InChIKey: VDMUFFNSVUBTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.642297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.491948
• LogD (pH = 7.4): 2.4919264
• Log P: 2.4919484
• 摩尔折射率: 104.6793 cm^3
• 极化性: 40.502728 Å^3
• 极化表面积: 88.07 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: 2.82
• LOG S: -4.22
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 4