N-[4-(3-methoxyphenyl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide

• ChemBase ID: 865832
• Molecular Formular: C22H23F3N2O3
• Molecular Mass: 420.4248296
• Monoisotopic Mass: 420.16607727
• SMILES: N1(C(=O)CC(F)(F)F)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C22H23F3N2O3/c1-30-19-6-2-4-16(12-19)15-7-9-18(10-8-15)26-21(29)17-5-3-11-27(14-17)20(28)13-22(23,24)25/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3,(H,26,29)
• InChIKey: NDCKCJMCKKLDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methoxyphenyl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-methoxyphenyl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide
• Synonyms: N-(3'-methoxy-4-biphenylyl)-1-(3,3,3-trifluoropropanoyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.864296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.634899
• LogD (pH = 7.4): 3.6347518
• Log P: 3.6349008
• Molar Refractivity: 107.9233 cm^3
• Polarizability: 41.197884 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -5.67
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4