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

• ChemBase编号: 686283
• 分子式: C22H24F4N2O
• 平均质量: 408.4323728
• 单一同位素质量: 408.18247628
• SMILES: C(c1cc(CN2CC(CCC(=O)Nc3c(F)cccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F4N2O/c23-19-8-1-2-9-20(19)27-21(29)11-10-16-6-4-12-28(14-16)15-17-5-3-7-18(13-17)22(24,25)26/h1-3,5,7-9,13,16H,4,6,10-12,14-15H2,(H,27,29)
• InChIKey: REEZGRCYMGNAPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.974452
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.734036
• LogD (pH = 7.4): 4.492004
• 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: -6.1
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6