1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 396496
• Molecular Formular: C21H26F3N3O
• Molecular Mass: 393.4458496
• Monoisotopic Mass: 393.20279713
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-14(2)18-12-19(26-25-18)20(28)27-11-5-6-15(13-27)9-10-16-7-3-4-8-17(16)21(22,23)24/h3-4,7-8,12,14-15H,5-6,9-11,13H2,1-2H3,(H,25,26)
• InChIKey: DOLZPNLMWVSWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.722616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.986318
• LogD (pH = 7.4): 4.984432
• Log P: 4.9864445
• Molar Refractivity: 104.1719 cm^3
• Polarizability: 38.127434 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.72
• LOG S: -5.25
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6