(2E)-3-(pyridin-2-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 577710
• Molecular Formular: C21H19F3N2O2
• Molecular Mass: 388.3829696
• Monoisotopic Mass: 388.13986252
• SMILES: N1(C(=O)/C=C/c2ncccc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)/C=C/c1ccccn1
• InChI: InChI=1S/C21H19F3N2O2/c22-21(23,24)17-8-6-15(7-9-17)20(28)16-4-3-13-26(14-16)19(27)11-10-18-5-1-2-12-25-18/h1-2,5-12,16H,3-4,13-14H2/b11-10+
• InChIKey: ISIJUHVENAEYJH-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(pyridin-2-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(pyridin-2-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}prop-2-en-1-one
• Synonyms: {1-[(2E)-3-(2-pyridinyl)-2-propenoyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.3507
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6159294
• LogD (pH = 7.4): 3.6530936
• Log P: 3.6535902
• Molar Refractivity: 100.0902 cm^3
• Polarizability: 36.98737 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.49
• LOG S: -5.62
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4