1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 456207
• Molecular Formular: C19H20F3N3O2
• Molecular Mass: 379.3762096
• Monoisotopic Mass: 379.15076156
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c1-2-25-12-15(10-23-25)18(27)24-8-4-6-14(11-24)17(26)13-5-3-7-16(9-13)19(20,21)22/h3,5,7,9-10,12,14H,2,4,6,8,11H2,1H3
• InChIKey: CMEYTMOTCWEVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(1-ethylpyrazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: {1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.254435
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.916999
• LogD (pH = 7.4): 2.9170117
• Log P: 2.917012
• Molar Refractivity: 106.6005 cm^3
• Polarizability: 34.682114 Å^3
• Polar Surface Area: 55.2 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: 3.13
• LOG S: -5.13
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3