N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 829345
• 分子式: C16H20F4N2O2
• 平均质量: 348.3358128
• 单一同位素质量: 348.14609077
• SMILES: C(=O)(N1C(CCOC)CCCC1)Nc1cc(c(C(F)(F)F)cc1)F
• Canonical SMILES: COCCC1CCCCN1C(=O)Nc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C16H20F4N2O2/c1-24-9-7-12-4-2-3-8-22(12)15(23)21-11-5-6-13(14(17)10-11)16(18,19)20/h5-6,10,12H,2-4,7-9H2,1H3,(H,21,23)
• InChIKey: RXHQYEPMJZOPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide
• 别名: N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.816077
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2684307
• LogD (pH = 7.4): 3.268429
• Log P: 3.2684307
• 摩尔折射率: 83.3023 cm^3
• 极化性: 30.139536 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.55
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5