1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 605887
• Molecular Formular: C20H24F3N3O
• Molecular Mass: 379.4192696
• Monoisotopic Mass: 379.18714706
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H24F3N3O/c1-14(2)26-12-15(10-24-26)11-25-8-4-6-17(13-25)19(27)16-5-3-7-18(9-16)20(21,22)23/h3,5,7,9-10,12,14,17H,4,6,8,11,13H2,1-2H3
• InChIKey: LJCKXFCAMFISHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-[(1-isopropylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: {1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.358994
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0217946
• LogD (pH = 7.4): 3.6435487
• Log P: 3.9769912
• Molar Refractivity: 110.6902 cm^3
• Polarizability: 36.91668 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.1
• LOG S: -4.73
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4