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

• ChemBase编号: 853061
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: C(c1c(CCC2CN(C(=O)CNC(=O)C)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c1-13(24)22-11-17(25)23-10-4-5-14(12-23)8-9-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,22,24)
• InChIKey: XKEWKHLEOSHWMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.076478
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4279094
• LogD (pH = 7.4): 2.4279084
• Log P: 2.4279094
• 摩尔折射率: 88.9471 cm^3
• 极化性: 33.292732 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.57
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5