ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 689815
• 分子式: C22H28ClN3O4
• 平均质量: 433.92842
• 单一同位素质量: 433.17683407
• SMILES: C1(CN(C(=O)CCC2=NNC(=O)CC2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC1=NNC(=O)CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H28ClN3O4/c1-2-30-21(29)22(14-16-5-3-6-17(23)13-16)11-4-12-26(15-22)20(28)10-8-18-7-9-19(27)25-24-18/h3,5-6,13H,2,4,7-12,14-15H2,1H3,(H,25,27)
• InChIKey: VLSQWANASOMQAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5130894
• LogD (pH = 7.4): 2.5131114
• Log P: 2.5131245
• 摩尔折射率: 113.6237 cm^3
• 极化性: 44.16645 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.37
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6