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

• ChemBase编号: 785869
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C18H26N4O5/c1-2-27-18(26)21-8-6-20(7-9-21)13-4-3-5-22(12-13)17(25)14-11-19-16(24)10-15(14)23/h10-11,13H,2-9,12H2,1H3,(H2,19,23,24)
• InChIKey: DQTFLVORNZDWOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.806485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.28490457
• LogD (pH = 7.4): 1.1683401
• Log P: 1.2252147
• 摩尔折射率: 98.972 cm^3
• 极化性: 37.649334 Å^3
• 极化表面积: 106.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.59
• LOG S: -1.06
• 极化表面积: 106.44 Å^2
• 可自由旋转的化学键: 4