4-(1H-pyrazol-1-ylmethyl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide

• ChemBase ID: 842879
• Molecular Formular: C17H19F3N4OS
• Molecular Mass: 384.4191696
• Monoisotopic Mass: 384.12316691
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C17H19F3N4OS/c18-17(19,20)26-15-4-1-3-14(11-15)22-16(25)23-9-5-13(6-10-23)12-24-8-2-7-21-24/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,22,25)
• InChIKey: JACRTCNEEWTQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-ylmethyl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide
• IUPAC Traditional name: 4-(pyrazol-1-ylmethyl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide
• Synonyms: 4-(1H-pyrazol-1-ylmethyl)-N-{3-[(trifluoromethyl)thio]phenyl}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.120255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9916968
• LogD (pH = 7.4): 3.9918299
• Log P: 3.9918323
• Molar Refractivity: 107.619 cm^3
• Polarizability: 35.335907 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.0
• LOG S: -4.57
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5