ethyl 1-{5-chloro-1-[4-(ethoxycarbonyl)phenyl]-6-oxo-1,6-dihydropyridazin-4-yl}piperidine-4-carboxylate

• ChemBase编号: 86395
• 分子式: C21H24ClN3O5
• 平均质量: 433.88536
• 单一同位素质量: 433.14044856
• SMILES: n1(c2ccc(cc2)C(=O)OCC)c(=O)c(c(N2CCC(C(=O)OCC)CC2)cn1)Cl
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1cnn(c(=O)c1Cl)c1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C21H24ClN3O5/c1-3-29-20(27)14-5-7-16(8-6-14)25-19(26)18(22)17(13-23-25)24-11-9-15(10-12-24)21(28)30-4-2/h5-8,13,15H,3-4,9-12H2,1-2H3
• InChIKey: DAGHATPLPZFFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-chloro-1-[4-(ethoxycarbonyl)phenyl]-6-oxo-1,6-dihydropyridazin-4-yl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{5-chloro-1-[4-(ethoxycarbonyl)phenyl]-6-oxopyridazin-4-yl}piperidine-4-carboxylate
• 别名: ethyl 1-{5-chloro-1-[4-(ethoxycarbonyl)phenyl]-6-oxo-1,6-dihydropyridazin-4-yl}piperidine-4-carboxylate

登记号

• MDL号: MFCD02090400
• PubChem SID: 162073511
• PubChem CID: 2798726

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8571393
• LogD (pH = 7.4): 2.8571677
• Log P: 2.8571682
• 摩尔折射率: 113.7942 cm^3
• 极化性: 42.748768 Å^3
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true