4,4,4-trifluoro-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbutanamide

• ChemBase ID: 592243
• Molecular Formular: C19H26F4N2O
• Molecular Mass: 374.4161528
• Monoisotopic Mass: 374.19812634
• SMILES: C(CCC(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)CCC(F)(F)F
• InChI: InChI=1S/C19H26F4N2O/c1-24(18(26)6-10-19(21,22)23)14-15-7-11-25(12-8-15)13-9-16-4-2-3-5-17(16)20/h2-5,15H,6-14H2,1H3
• InChIKey: YWUOZYOUDLKWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbutanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbutanamide
• Synonyms: 4,4,4-trifluoro-N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4829774
• LogD (pH = 7.4): 2.225678
• Log P: 3.395573
• Molar Refractivity: 94.1236 cm^3
• Polarizability: 35.125034 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.41
• LOG S: -4.06
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7