1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 440954
• Molecular Formular: C20H24F3N3O
• Molecular Mass: 379.4192696
• Monoisotopic Mass: 379.18714706
• SMILES: n1[nH]c(cc1CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C20H24F3N3O/c1-13(2)18-10-17(24-25-18)12-26-8-4-6-15(11-26)19(27)14-5-3-7-16(9-14)20(21,22)23/h3,5,7,9-10,13,15H,4,6,8,11-12H2,1-2H3,(H,24,25)
• InChIKey: AJNDVDDHLSLTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: {1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.181839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.016406
• LogD (pH = 7.4): 4.1681094
• Log P: 4.248461
• Molar Refractivity: 99.9299 cm^3
• Polarizability: 36.91858 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: 3
• H Donor: 1
• Log P: 4.44
• LOG S: -5.18
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4