ethyl 4-[1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 588741
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H26N4O4/c1-2-26-18(25)21-10-8-20(9-11-21)15-4-3-7-22(13-15)17(24)14-5-6-16(23)19-12-14/h5-6,12,15H,2-4,7-11,13H2,1H3,(H,19,23)
• InChIKey: HRTVIPFMVKFNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Log P: -0.37335265
• 摩尔折射率: 97.5839 cm^3
• 极化性: 37.11444 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.587206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6246313
• LogD (pH = 7.4): -0.45748186

Provided by Chembridge

• Log P: -1.08
• LOG S: -2.23
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1