3-(1H-pyrazol-3-yl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide

• ChemBase ID: 566336
• Molecular Formular: C16H17F3N4OS
• Molecular Mass: 370.3925896
• Monoisotopic Mass: 370.10751684
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C16H17F3N4OS/c17-16(18,19)25-13-5-1-4-12(9-13)21-15(24)23-8-2-3-11(10-23)14-6-7-20-22-14/h1,4-7,9,11H,2-3,8,10H2,(H,20,22)(H,21,24)
• InChIKey: NPEKSJDTABZTBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-3-yl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide
• IUPAC Traditional name: 3-(1H-pyrazol-3-yl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide
• Synonyms: 3-(1H-pyrazol-3-yl)-N-{3-[(trifluoromethyl)thio]phenyl}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.091557
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1545653
• LogD (pH = 7.4): 4.1546507
• Log P: 4.1546526
• Molar Refractivity: 92.2977 cm^3
• Polarizability: 33.591507 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.95
• LOG S: -4.42
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4