2-(piperidin-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 829652
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: C(Oc1cc(CNC(=O)CC2CCNCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CC1CCNCC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c16-15(17,18)22-13-3-1-2-12(8-13)10-20-14(21)9-11-4-6-19-7-5-11/h1-3,8,11,19H,4-7,9-10H2,(H,20,21)
• InChIKey: BJMXGRDMAYQJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(piperidin-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-piperidin-4-yl-N-[3-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.5802429
• LogD (pH = 7.4): 0.085344985
• Log P: 2.641152
• 摩尔折射率: 72.0522 cm^3
• 极化性: 28.873085 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.869654
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 2.17
• LOG S: -3.36
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3