N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 258450
• 分子式: C14H19FN2O
• 平均质量: 250.3118632
• 单一同位素质量: 250.14814146
• SMILES: C(=O)(NCc1cc(c(cc1)C)F)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C14H19FN2O/c1-10-2-3-11(8-13(10)15)9-17-14(18)12-4-6-16-7-5-12/h2-3,8,12,16H,4-7,9H2,1H3,(H,17,18)
• InChIKey: QACGDJLKCJEEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: N-(3-fluoro-4-methylbenzyl)piperidine-4-carboxamide

登记号

• MDL号: MFCD08443493
• PubChem SID: 164314360
• PubChem CID: 16770200

理论计算性质

• Acid pKa: 14.9675665
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.5484096
• LogD (pH = 7.4): -0.96398103
• Log P: 1.6775621
• 摩尔折射率: 69.6644 cm^3
• 极化性: 26.645496 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 134 - 136°C
• 疏水性(logP): 1.204

产品相关信息

• 纯度: 95%