4,4,4-trifluoro-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)butanamide

• ChemBase ID: 410569
• Molecular Formular: C20H29F3N2O
• Molecular Mass: 370.4522696
• Monoisotopic Mass: 370.22319822
• SMILES: C(F)(F)(F)CCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C20H29F3N2O/c1-15(2)12-16-5-7-17(8-6-16)13-25-11-3-4-18(14-25)24-19(26)9-10-20(21,22)23/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,24,26)
• InChIKey: SMOHDPZZXDYOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)butanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)butanamide
• Synonyms: 4,4,4-trifluoro-N-[1-(4-isobutylbenzyl)-3-piperidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8311058
• LogD (pH = 7.4): 3.6045067
• Log P: 4.4269137
• Molar Refractivity: 98.0085 cm^3
• Polarizability: 37.18025 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.27
• LOG S: -4.61
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5