ethyl 1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 338808
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1=C(C(=O)N2CC(C(=O)OCC)(CCc3ccccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1=NN(C(=O)CC1)C)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O4/c1-3-29-21(28)22(14-12-17-8-5-4-6-9-17)13-7-15-25(16-22)20(27)18-10-11-19(26)24(2)23-18/h4-6,8-9H,3,7,10-16H2,1-2H3
• InChIKey: NWHJGUMGGOOYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7120557
• LogD (pH = 7.4): 2.712056
• Log P: 2.712056
• 摩尔折射率: 109.2182 cm^3
• 极化性: 42.266144 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.6
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5