ethyl 3-benzyl-1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 631800
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C1(CN(C(=O)CCC2=NNC(=O)CC2)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC1=NNC(=O)CC1)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O4/c1-2-29-21(28)22(15-17-7-4-3-5-8-17)13-6-14-25(16-22)20(27)12-10-18-9-11-19(26)24-23-18/h3-5,7-8H,2,6,9-16H2,1H3,(H,24,26)
• InChIKey: UXKKHRSHLAZAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9090409
• LogD (pH = 7.4): 1.9090667
• Log P: 1.9090798
• 摩尔折射率: 108.8189 cm^3
• 极化性: 42.265995 Å^3
• 极化表面积: 88.07 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: 1
• Log P: 2.96
• LOG S: -4.74
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6