N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 750620
• Molecular Formular: C21H23F3N4O2
• Molecular Mass: 420.4281296
• Monoisotopic Mass: 420.17731066
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c3c2CCC3)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H23F3N4O2/c22-21(23,24)15-4-1-3-13(9-15)11-28-12-14(7-8-19(28)29)20(30)25-10-18-16-5-2-6-17(16)26-27-18/h1,3-4,9,14H,2,5-8,10-12H2,(H,25,30)(H,26,27)
• InChIKey: XHUVOGGACYIHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 6-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.622328
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.368138
• LogD (pH = 7.4): 2.368247
• Log P: 2.3682506
• Molar Refractivity: 105.8372 cm^3
• Polarizability: 38.919254 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -4.95
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5