1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 659839
• Molecular Formular: C18H20F3N3O
• Molecular Mass: 351.3661096
• Monoisotopic Mass: 351.15584694
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-23-10-13(9-22-23)11-24-7-3-5-15(12-24)17(25)14-4-2-6-16(8-14)18(19,20)21/h2,4,6,8-10,15H,3,5,7,11-12H2,1H3
• InChIKey: VGPPPFIWUIXJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: {1-[(1-methyl-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): 1.1397444
• LogD (pH = 7.4): 2.805785
• Log P: 3.2036083
• Molar Refractivity: 101.5228 cm^3
• Polarizability: 33.26789 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -3.83
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4