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

• ChemBase编号: 595897
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C24H31N3O4/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/h3-5,7-8,10,12H,2,6,9,11,13-18H2,1H3,(H,26,28)
• InChIKey: RNPDSRMPXYWHPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7677076
• LogD (pH = 7.4): 2.7674081
• Log P: 2.7677116
• 摩尔折射率: 119.2449 cm^3
• 极化性: 45.62237 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: 1.68
• LOG S: -5.25
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 8