1-{[2-(4-methylpyrimidin-2-yl)phenyl]methyl}piperidin-4-one

• ChemBase ID: 692165
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: c1(nc(ccn1)C)c1c(CN2CCC(=O)CC2)cccc1
• Canonical SMILES: O=C1CCN(CC1)Cc1ccccc1c1nccc(n1)C
• InChI: InChI=1S/C17H19N3O/c1-13-6-9-18-17(19-13)16-5-3-2-4-14(16)12-20-10-7-15(21)8-11-20/h2-6,9H,7-8,10-12H2,1H3
• InChIKey: HMDJPEDTTYQPAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-methylpyrimidin-2-yl)phenyl]methyl}piperidin-4-one
• IUPAC Traditional name: 1-{[2-(4-methylpyrimidin-2-yl)phenyl]methyl}piperidin-4-one
• Synonyms: 1-[2-(4-methyl-2-pyrimidinyl)benzyl]-4-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.923231
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4623016
• LogD (pH = 7.4): 2.5155892
• Log P: 2.5769424
• Molar Refractivity: 93.743 cm^3
• Polarizability: 32.509617 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: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -1.67
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3