4-cyano-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 345516
• 分子式: C14H16FN3O
• 平均质量: 261.2947432
• 单一同位素质量: 261.12774037
• SMILES: C(=O)(N1CCC(C#N)CC1)Nc1cc(c(cc1)F)C
• Canonical SMILES: N#CC1CCN(CC1)C(=O)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C14H16FN3O/c1-10-8-12(2-3-13(10)15)17-14(19)18-6-4-11(9-16)5-7-18/h2-3,8,11H,4-7H2,1H3,(H,17,19)
• InChIKey: DDFVHCOACAWCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-cyano-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
• 别名: 4-cyano-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.730305
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1119456
• LogD (pH = 7.4): 2.1119454
• Log P: 2.1119456
• 摩尔折射率: 72.0099 cm^3
• 极化性: 26.129585 Å^3
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.52
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 1