N-(4-fluorophenyl)-1-(5-hydroxypyrazine-2-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 582613
• 分子式: C16H16FN5O3
• 平均质量: 345.3283432
• 单一同位素质量: 345.12371762
• SMILES: N1(C(=O)c2ncc(nc2)O)C(C(=O)Nc2ccc(F)cc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(cn1)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H16FN5O3/c17-10-1-3-11(4-2-10)21-15(24)13-8-18-5-6-22(13)16(25)12-7-20-14(23)9-19-12/h1-4,7,9,13,18H,5-6,8H2,(H,20,23)(H,21,24)
• InChIKey: HVAABDALSTWHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-(5-hydroxypyrazine-2-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-1-(5-hydroxypyrazine-2-carbonyl)piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-1-[(5-hydroxy-2-pyrazinyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.684533
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3274733
• LogD (pH = 7.4): 0.075446114
• Log P: 0.24365099
• 摩尔折射率: 87.6174 cm^3
• 极化性: 32.583736 Å^3
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.52
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 3