2-(aminomethyl)-N-(2-fluoro-5-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 542900
• 分子式: C14H20FN3O
• 平均质量: 265.3265032
• 单一同位素质量: 265.1590405
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1c(ccc(c1)C)F
• Canonical SMILES: NCC1CCCCN1C(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C14H20FN3O/c1-10-5-6-12(15)13(8-10)17-14(19)18-7-3-2-4-11(18)9-16/h5-6,8,11H,2-4,7,9,16H2,1H3,(H,17,19)
• InChIKey: CTUKTTUPNCNFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(aminomethyl)-N-(2-fluoro-5-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 2-(aminomethyl)-N-(2-fluoro-5-methylphenyl)piperidine-1-carboxamide
• 别名: 2-(aminomethyl)-N-(2-fluoro-5-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.410014
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.849933
• LogD (pH = 7.4): 0.3351407
• Log P: 2.0940354
• 摩尔折射率: 74.4107 cm^3
• 极化性: 27.78263 Å^3
• 极化表面积: 58.36 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: 2
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.29
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2