N-cyclopentyl-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 775327
• Molecular Formular: C19H23F3N2O2
• Molecular Mass: 368.3933296
• Monoisotopic Mass: 368.17116265
• SMILES: N1(C(=O)CCC(C(=O)NC2CCCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NC1CCCC1
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)15-5-3-4-13(10-15)11-24-12-14(8-9-17(24)25)18(26)23-16-6-1-2-7-16/h3-5,10,14,16H,1-2,6-9,11-12H2,(H,23,26)
• InChIKey: MBFHDWTVOKROHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: N-cyclopentyl-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.057943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.841044
• LogD (pH = 7.4): 2.8410442
• Log P: 2.8410444
• Molar Refractivity: 91.5599 cm^3
• Polarizability: 34.475574 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -4.64
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4