4-[1-(2,6-difluorobenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine

• ChemBase ID: 339477
• Molecular Formular: C24H23F2N3O
• Molecular Mass: 407.4557264
• Monoisotopic Mass: 407.18091881
• SMILES: C(=O)(N1CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1)c1c(F)cccc1F
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1c(F)cccc1F)C
• InChI: InChI=1S/C24H23F2N3O/c1-15-6-3-7-17(12-15)19-13-27-16(2)28-23(19)18-8-5-11-29(14-18)24(30)22-20(25)9-4-10-21(22)26/h3-4,6-7,9-10,12-13,18H,5,8,11,14H2,1-2H3
• InChIKey: UNOOCHPUPZJBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,6-difluorobenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• IUPAC Traditional name: 4-[1-(2,6-difluorobenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• Synonyms: 4-[1-(2,6-difluorobenzoyl)-3-piperidinyl]-2-methyl-5-(3-methylphenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8188586
• LogD (pH = 7.4): 4.818983
• Log P: 4.8189845
• Molar Refractivity: 113.0624 cm^3
• Polarizability: 43.225113 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.87
• LOG S: -6.93
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3