1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 507546
• Molecular Formular: C19H19F3N2O3
• Molecular Mass: 380.3609696
• Monoisotopic Mass: 380.13477714
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H19F3N2O3/c1-11-16(12(2)27-23-11)18(26)24-8-4-6-14(10-24)17(25)13-5-3-7-15(9-13)19(20,21)22/h3,5,7,9,14H,4,6,8,10H2,1-2H3
• InChIKey: YUFUWMNVCBOBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: {1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.254425
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8278115
• LogD (pH = 7.4): 2.8278205
• Log P: 2.8278208
• Molar Refractivity: 94.1317 cm^3
• Polarizability: 33.856277 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -4.86
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3