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

• ChemBase编号: 478733
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: C1(CN(C(=O)C2=NNC(=O)CC2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1=NNC(=O)CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H27N3O5/c1-3-29-20(27)21(13-15-6-4-7-16(12-15)28-2)10-5-11-24(14-21)19(26)17-8-9-18(25)23-22-17/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: AVXUBFZMGZANTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8861395
• LogD (pH = 7.4): 1.8861178
• Log P: 1.8861399
• 摩尔折射率: 106.1837 cm^3
• 极化性: 41.133568 Å^3
• 极化表面积: 97.3 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: 1
• Log P: 3.07
• LOG S: -4.02
• 极化表面积: 97.3 Å^2
• 可自由旋转的化学键: 4