6-(difluoromethyl)-2-(2-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 791806
• Molecular Formular: C19H23F2N3O2
• Molecular Mass: 363.4016264
• Monoisotopic Mass: 363.17583343
• SMILES: c1(nc(cc(=O)[nH]1)C(F)F)c1c(CN2CC(CO)(CCC2)C)cccc1
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1ccccc1c1nc(cc(=O)[nH]1)C(F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-19(12-25)7-4-8-24(11-19)10-13-5-2-3-6-14(13)18-22-15(17(20)21)9-16(26)23-18/h2-3,5-6,9,17,25H,4,7-8,10-12H2,1H3,(H,22,23,26)
• InChIKey: QADQDWOOQIWLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.289664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1242976
• LogD (pH = 7.4): 0.5474922
• Log P: 1.2540128
• Molar Refractivity: 96.9802 cm^3
• Polarizability: 36.08265 Å^3
• Polar Surface Area: 64.93 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: 0.78
• LOG S: -2.52
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4