6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 467330
• Molecular Formular: C20H23F3N4O2
• Molecular Mass: 408.4174296
• Monoisotopic Mass: 408.17731066
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCn1nccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCCn1cccn1
• InChI: InChI=1S/C20H23F3N4O2/c21-20(22,23)17-5-1-4-15(12-17)13-26-14-16(6-7-18(26)28)19(29)24-8-2-10-27-11-3-9-25-27/h1,3-5,9,11-12,16H,2,6-8,10,13-14H2,(H,24,29)
• InChIKey: YFANOFPPRWNWCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7757468
• LogD (pH = 7.4): 1.7758813
• Log P: 1.7758831
• Molar Refractivity: 113.0045 cm^3
• Polarizability: 37.952095 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -4.86
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7