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

• ChemBase编号: 844193
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(=O)(c1ncccc1O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C18H26N4O4/c1-2-26-18(25)21-11-9-20(10-12-21)14-5-4-8-22(13-14)17(24)16-15(23)6-3-7-19-16/h3,6-7,14,23H,2,4-5,8-13H2,1H3
• InChIKey: FFRHLHSIAUQQDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.557981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4061515
• LogD (pH = 7.4): 1.0464832
• Log P: 1.1200086
• 摩尔折射率: 96.3056 cm^3
• 极化性: 37.00531 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: 0.62
• LOG S: -2.37
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 4