5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 690005
• Molecular Formular: C18H18F3N3O3
• Molecular Mass: 381.3490296
• Monoisotopic Mass: 381.13002611
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H18F3N3O3/c19-18(20,21)14-5-3-11(4-6-14)15(25)12-2-1-7-24(9-12)10-13-8-22-17(27)23-16(13)26/h3-6,8,12H,1-2,7,9-10H2,(H2,22,23,26,27)
• InChIKey: XZQZHRNEIXGHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.680968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51260823
• LogD (pH = 7.4): 1.2294282
• Log P: 1.71408
• Molar Refractivity: 91.8466 cm^3
• Polarizability: 34.07564 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -4.46
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 4