5-benzyl-2-methyl-4-{1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine

• ChemBase ID: 448960
• Molecular Formular: C25H24F3N3O
• Molecular Mass: 439.4727696
• Monoisotopic Mass: 439.18714706
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(c2c(cnc(n2)C)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C25H24F3N3O/c1-17-29-15-21(13-18-7-3-2-4-8-18)23(30-17)20-10-6-12-31(16-20)24(32)19-9-5-11-22(14-19)25(26,27)28/h2-5,7-9,11,14-15,20H,6,10,12-13,16H2,1H3
• InChIKey: LRVBOJXZSPOUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-methyl-4-{1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC Traditional name: 5-benzyl-2-methyl-4-{1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine
• Synonyms: 5-benzyl-2-methyl-4-{1-[3-(trifluoromethyl)benzoyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.323662
• LogD (pH = 7.4): 5.3237977
• Log P: 5.323799
• Molar Refractivity: 118.1631 cm^3
• Polarizability: 43.533455 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.43
• LOG S: -6.97
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4