N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 259620
• 分子式: C13H17FN2O
• 平均质量: 236.2852832
• 单一同位素质量: 236.13249139
• SMILES: C(=O)(NCc1ccc(F)cc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCc1ccc(cc1)F
• InChI: InChI=1S/C13H17FN2O/c14-12-3-1-10(2-4-12)9-16-13(17)11-5-7-15-8-6-11/h1-4,11,15H,5-9H2,(H,16,17)
• InChIKey: OTJIZCUKFIPVED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
• 别名: N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

登记号

• MDL号: MFCD08444679
• PubChem SID: 164315530
• PubChem CID: 10831687

理论计算性质

• Acid pKa: 14.8393955
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.061831
• LogD (pH = 7.4): -1.4774021
• Log P: 1.1641407
• 摩尔折射率: 64.6232 cm^3
• 极化性: 24.88259 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: 139 - 141°C
• 疏水性(logP): 0.705

产品相关信息

• 纯度: 95%