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

• ChemBase编号: 398845
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: C1(CN(C(=O)CCC2=NNC(=O)CC2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C24H33N3O4/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/h3-5,8-9H,2,6-7,10-18H2,1H3,(H,26,28)
• InChIKey: GDVYBKCUBXMPJM-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-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-3-(3-phenylpropyl)-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): 2.798173
• LogD (pH = 7.4): 2.798204
• Log P: 2.798217
• 摩尔折射率: 118.0209 cm^3
• 极化性: 45.866455 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.51
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 8