N-(2-fluorophenyl)-3-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 374414
• 分子式: C22H24F4N2O
• 平均质量: 408.4323728
• 单一同位素质量: 408.18247628
• SMILES: C(c1ccc(CN2CC(CCC(=O)Nc3c(F)cccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H24F4N2O/c23-19-5-1-2-6-20(19)27-21(29)12-9-16-4-3-13-28(14-16)15-17-7-10-18(11-8-17)22(24,25)26/h1-2,5-8,10-11,16H,3-4,9,12-15H2,(H,27,29)
• InChIKey: DAYFCHOHLHLMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-(2-fluorophenyl)-3-{1-[4-(trifluoromethyl)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.974719
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0494883
• LogD (pH = 7.4): 3.7151055
• Log P: 5.1537294
• 摩尔折射率: 106.5491 cm^3
• 极化性: 39.17237 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.84
• LOG S: -6.07
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6