N-[2-(1-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 857722
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: N1(Cc2cc(OC(F)(F)F)ccc2)C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-13(23)21-9-8-15-6-2-3-10-22(15)12-14-5-4-7-16(11-14)24-17(18,19)20/h4-5,7,11,15H,2-3,6,8-10,12H2,1H3,(H,21,23)
• InChIKey: LSHWIQFBAMIWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-(2-{1-[3-(trifluoromethoxy)benzyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.782355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29396138
• LogD (pH = 7.4): 1.9912269
• Log P: 3.33771
• 摩尔折射率: 81.7422 cm^3
• 极化性: 32.508453 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.01
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7