ethyl 1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 553890
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C1(CN(C(=O)CCC2=NNC(=O)CC2)CCC1)(C(=O)OCC)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC1=NNC(=O)CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H31N3O4/c1-2-31-23(30)24(15-6-10-19-8-4-3-5-9-19)16-7-17-27(18-24)22(29)14-12-20-11-13-21(28)26-25-20/h3-6,8-10H,2,7,11-18H2,1H3,(H,26,28)/b10-6+
• InChIKey: OYWQYNNWHCBJSJ-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-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): 2.51895
• LogD (pH = 7.4): 2.5189822
• Log P: 2.5189955
• 摩尔折射率: 119.1375 cm^3
• 极化性: 45.76971 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.15
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7