4,4,4-trifluoro-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 316926
• Molecular Formular: C24H22F4N4O
• Molecular Mass: 458.4512928
• Monoisotopic Mass: 458.17297422
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1)CCC(F)(F)F
• InChI: InChI=1S/C24H22F4N4O/c25-20-8-2-1-7-18(20)19-14-30-23(16-5-3-11-29-13-16)31-22(19)17-6-4-12-32(15-17)21(33)9-10-24(26,27)28/h1-3,5,7-8,11,13-14,17H,4,6,9-10,12,15H2
• InChIKey: RQZKLUWTAYRFKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• Synonyms: 5-(2-fluorophenyl)-2-(3-pyridinyl)-4-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2089024
• LogD (pH = 7.4): 4.217414
• Log P: 4.2175236
• Molar Refractivity: 125.7753 cm^3
• Polarizability: 44.738163 Å^3
• Polar Surface Area: 58.98 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -6.0
• Polar Surface Area: 58.98 Å^2