3-(1H-pyrazol-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 362093
• Molecular Formular: C19H20F3N3O2
• Molecular Mass: 379.3762096
• Monoisotopic Mass: 379.15076156
• SMILES: N1(C(=O)CCn2nccc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C19H20F3N3O2/c20-19(21,22)16-6-4-14(5-7-16)18(27)15-3-1-10-24(13-15)17(26)8-12-25-11-2-9-23-25/h2,4-7,9,11,15H,1,3,8,10,12-13H2
• InChIKey: MRYFYEBUSKCWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(pyrazol-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• Synonyms: {1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354876
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6174822
• LogD (pH = 7.4): 2.6176155
• Log P: 2.6176171
• Molar Refractivity: 105.3797 cm^3
• Polarizability: 34.95149 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -4.31
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5