3,3,3-trifluoro-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 691487
• Molecular Formular: C14H20F3N3O
• Molecular Mass: 303.3233096
• Monoisotopic Mass: 303.15584694
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)CC(F)(F)F)CC1
• Canonical SMILES: CC(c1cc([nH]n1)C1CCN(CC1)C(=O)CC(F)(F)F)C
• InChI: InChI=1S/C14H20F3N3O/c1-9(2)11-7-12(19-18-11)10-3-5-20(6-4-10)13(21)8-14(15,16)17/h7,9-10H,3-6,8H2,1-2H3,(H,18,19)
• InChIKey: SQYWHOZADOLADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3,3,3-trifluoro-1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• Synonyms: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-(3,3,3-trifluoropropanoyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.868269
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2735443
• LogD (pH = 7.4): 2.274182
• Log P: 2.2743397
• Molar Refractivity: 74.0391 cm^3
• Polarizability: 27.138266 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.01
• LOG S: -3.98
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3