ethyl 1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 506906
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C23H29N3O4/c1-3-30-22(29)23(13-7-10-18-8-5-4-6-9-18)14-16-26(17-15-23)21(28)19-11-12-20(27)25(2)24-19/h4-6,8-9,11-12H,3,7,10,13-17H2,1-2H3
• InChIKey: IBKQUYQRBBZNAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.126119
• LogD (pH = 7.4): 3.1261191
• Log P: 3.1261191
• 摩尔折射率: 115.0432 cm^3
• 极化性: 43.784454 Å^3
• 极化表面积: 79.28 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: 0
• Log P: 1.52
• LOG S: -6.5
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6