4-cyano-N-(5-acetamido-2-fluorophenyl)piperidine-1-carboxamide

• ChemBase编号: 678780
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: C(=O)(N1CCC(C#N)CC1)Nc1cc(NC(=O)C)ccc1F
• Canonical SMILES: N#CC1CCN(CC1)C(=O)Nc1cc(ccc1F)NC(=O)C
• InChI: InChI=1S/C15H17FN4O2/c1-10(21)18-12-2-3-13(16)14(8-12)19-15(22)20-6-4-11(9-17)5-7-20/h2-3,8,11H,4-7H2,1H3,(H,18,21)(H,19,22)
• InChIKey: KQEVCNSEDKEOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-(5-acetamido-2-fluorophenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-cyano-N-(5-acetamido-2-fluorophenyl)piperidine-1-carboxamide
• 别名: N-[5-(acetylamino)-2-fluorophenyl]-4-cyanopiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.310283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.836234
• LogD (pH = 7.4): 0.83618385
• Log P: 0.83623457
• 摩尔折射率: 81.8317 cm^3
• 极化性: 29.30475 Å^3
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.07
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 2