6-(1-methylpiperidin-3-yl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 829912
• Molecular Formular: C17H18F3N3O
• Molecular Mass: 337.3395296
• Monoisotopic Mass: 337.14019687
• SMILES: c1(nc(cc(=O)[nH]1)C1CN(CCC1)C)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CN1CCCC(C1)c1cc(=O)[nH]c(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O/c1-23-8-4-5-11(10-23)14-9-15(24)22-16(21-14)12-6-2-3-7-13(12)17(18,19)20/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,21,22,24)
• InChIKey: UYHPOVCWRXGCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-methylpiperidin-3-yl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(1-methylpiperidin-3-yl)-2-[2-(trifluoromethyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-(1-methylpiperidin-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.103298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33282354
• LogD (pH = 7.4): 1.3593698
• Log P: 1.7734194
• Molar Refractivity: 87.2347 cm^3
• Polarizability: 31.54651 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.81
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2