N-[2-(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 758100
• 分子式: C17H22F4N2O
• 平均质量: 346.3629928
• 单一同位素质量: 346.16682621
• SMILES: C(c1cc(CN2C(CCNC(=O)C)CCCC2)c(cc1)F)(F)(F)F
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H22F4N2O/c1-12(24)22-8-7-15-4-2-3-9-23(15)11-13-10-14(17(19,20)21)5-6-16(13)18/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,22,24)
• InChIKey: PCPYMIHPQZLKSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-(2-{1-[2-fluoro-5-(trifluoromethyl)benzyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.456415
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1719751
• LogD (pH = 7.4): 2.6925533
• Log P: 2.9271488
• 摩尔折射率: 84.862 cm^3
• 极化性: 31.54285 Å^3
• 极化表面积: 32.34 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: 2.48
• LOG S: -3.84
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6