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

• ChemBase编号: 561633
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: N1=C(CCC(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)CCC(=O)N1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C24H33N3O4/c1-2-31-23(30)24(14-6-9-19-7-4-3-5-8-19)15-17-27(18-16-24)22(29)13-11-20-10-12-21(28)26-25-20/h3-5,7-8H,2,6,9-18H2,1H3,(H,26,28)
• InChIKey: JMBQEZPTCWSTGX-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]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-4-(3-phenylpropyl)-4-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): 2.6422677
• LogD (pH = 7.4): 2.6422966
• Log P: 2.6423097
• 摩尔折射率: 118.1749 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: 2.7
• LOG S: -5.39
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 8