N-(4-fluorophenyl)-1-(2-methoxypyridine-4-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 749334
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCNCC1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O3/c1-26-16-10-12(6-7-21-16)18(25)23-9-8-20-11-15(23)17(24)22-14-4-2-13(19)3-5-14/h2-7,10,15,20H,8-9,11H2,1H3,(H,22,24)
• InChIKey: QGQWUUFELMTTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-(2-methoxypyridine-4-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-1-(2-methoxypyridine-4-carbonyl)piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-1-(2-methoxyisonicotinoyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.897339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3500019
• LogD (pH = 7.4): 1.0551803
• Log P: 1.2213671
• 摩尔折射率: 94.6286 cm^3
• 极化性: 35.314022 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.93
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4