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

• ChemBase编号: 663288
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: C1(CN(C(=O)CCC2=NNC(=O)CC2)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC1=NNC(=O)CC1)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O4/c1-2-30-22(29)23(15-13-18-7-4-3-5-8-18)14-6-16-26(17-23)21(28)12-10-19-9-11-20(27)25-24-19/h3-5,7-8H,2,6,9-17H2,1H3,(H,25,27)
• InChIKey: WTVNCVXYBAAVAS-UHFFFAOYSA-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-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-3-(2-phenylethyl)-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): 2.353602
• LogD (pH = 7.4): 2.3536353
• Log P: 2.3536484
• 摩尔折射率: 113.4199 cm^3
• 极化性: 44.103146 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: 3.33
• LOG S: -5.11
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7