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

• ChemBase ID: 399553
• Molecular Formular: C21H21F3N2O2
• Molecular Mass: 390.3988496
• Monoisotopic Mass: 390.15551258
• SMILES: N1(C(=O)CCc2cnccc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)CCc1cccnc1
• InChI: InChI=1S/C21H21F3N2O2/c22-21(23,24)18-8-6-16(7-9-18)20(28)17-4-2-12-26(14-17)19(27)10-5-15-3-1-11-25-13-15/h1,3,6-9,11,13,17H,2,4-5,10,12,14H2
• InChIKey: ZOEBIIGZYAEAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354885
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2474937
• LogD (pH = 7.4): 3.3380833
• Log P: 3.3394055
• Molar Refractivity: 99.444 cm^3
• Polarizability: 37.1656 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.64
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5