4-cyano-N-(3-acetamido-4-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 825007
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(N1CCC(C#N)CC1)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: N#CC1CCN(CC1)C(=O)Nc1ccc(c(c1)NC(=O)C)OC
• InChI: InChI=1S/C16H20N4O3/c1-11(21)18-14-9-13(3-4-15(14)23-2)19-16(22)20-7-5-12(10-17)6-8-20/h3-4,9,12H,5-8H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: FKVLMDUFSAHAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-(3-acetamido-4-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-cyano-N-(3-acetamido-4-methoxyphenyl)piperidine-1-carboxamide
• 别名: N-[3-(acetylamino)-4-methoxyphenyl]-4-cyanopiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.411138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5358613
• LogD (pH = 7.4): 0.5358574
• Log P: 0.5358614
• 摩尔折射率: 88.0785 cm^3
• 极化性: 32.1106 Å^3
• 极化表面积: 94.46 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: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.06
• 极化表面积: 94.46 Å^2
• 可自由旋转的化学键: 3