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

• ChemBase编号: 745514
• 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)(Cc3c(C)cccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1=NN(C(=O)CC1)C)Cc1ccccc1C
• InChI: InChI=1S/C22H29N3O4/c1-4-29-21(28)22(14-17-9-6-5-8-16(17)2)12-7-13-25(15-22)20(27)18-10-11-19(26)24(3)23-18/h5-6,8-9H,4,7,10-15H2,1-3H3
• InChIKey: AWKOQFQPUINFAK-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-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7809083
• LogD (pH = 7.4): 2.7809086
• Log P: 2.7809086
• 摩尔折射率: 109.6584 cm^3
• 极化性: 42.190487 Å^3
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.95
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 4