N-[(1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 467180
• 分子式: C16H20F4N2O
• 平均质量: 332.3364128
• 单一同位素质量: 332.15117615
• SMILES: C(c1cc(c(CN2CCC(CNC(=O)C)CC2)cc1)F)(F)(F)F
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H20F4N2O/c1-11(23)21-9-12-4-6-22(7-5-12)10-13-2-3-14(8-15(13)17)16(18,19)20/h2-3,8,12H,4-7,9-10H2,1H3,(H,21,23)
• InChIKey: RHXKSFIZTCMAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-({1-[2-fluoro-4-(trifluoromethyl)benzyl]piperidin-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.035621
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.15119486
• LogD (pH = 7.4): 1.8814288
• Log P: 2.4258182
• 摩尔折射率: 80.4344 cm^3
• 极化性: 29.730247 Å^3
• 极化表面积: 32.34 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: 1.71
• LOG S: -3.08
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5