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

• ChemBase ID: 370746
• Molecular Formular: C20H20F3N3O2
• Molecular Mass: 391.3869096
• Monoisotopic Mass: 391.15076156
• SMILES: N1(C(=O)/C=C/c2cn(nc2)C)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C20H20F3N3O2/c1-25-12-14(11-24-25)7-8-18(27)26-9-3-5-16(13-26)19(28)15-4-2-6-17(10-15)20(21,22)23/h2,4,6-8,10-12,16H,3,5,9,13H2,1H3/b8-7+
• InChIKey: MQRCODGXPQVJSR-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.254725
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0653915
• LogD (pH = 7.4): 3.0654607
• Log P: 3.0654614
• Molar Refractivity: 111.5976 cm^3
• Polarizability: 36.512554 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: 3.1
• LOG S: -5.54
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4