ethyl 4-[1-(5-hydroxypyridine-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 349811
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)c2ncc(cc2)O)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(cn1)O
• InChI: InChI=1S/C18H26N4O4/c1-2-26-18(25)21-10-8-20(9-11-21)14-4-3-7-22(13-14)17(24)16-6-5-15(23)12-19-16/h5-6,12,14,23H,2-4,7-11,13H2,1H3
• InChIKey: GUIODOMLYCTCPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(5-hydroxypyridine-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(5-hydroxypyridine-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(5-hydroxy-2-pyridinyl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 7.8424215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3201132
• LogD (pH = 7.4): 0.4893906
• Log P: 0.50474656
• 摩尔折射率: 96.3056 cm^3
• 极化性: 37.00323 Å^3
• 极化表面积: 86.21 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.37
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 4