2-methyl-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 673236
• 分子式: C18H24F3NO
• 平均质量: 327.3844696
• 单一同位素质量: 327.18099905
• SMILES: N1(C(=O)C(C)C)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)C(C)C
• InChI: InChI=1S/C18H24F3NO/c1-13(2)17(23)22-11-5-6-14(12-22)9-10-15-7-3-4-8-16(15)18(19,20)21/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3
• InChIKey: HSKPHSQOFYBPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• 别名: 1-isobutyryl-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.7767143
• LogD (pH = 7.4): 4.776715
• Log P: 4.776715
• 摩尔折射率: 85.345 cm^3
• 极化性: 31.98544 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.87
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3