1-{[2-(3-methoxypyridin-2-yl)phenyl]methyl}piperidin-4-one

• ChemBase ID: 770882
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(c2c(CN3CCC(=O)CC3)cccc2)ncccc1OC
• Canonical SMILES: COc1cccnc1c1ccccc1CN1CCC(=O)CC1
• InChI: InChI=1S/C18H20N2O2/c1-22-17-7-4-10-19-18(17)16-6-3-2-5-14(16)13-20-11-8-15(21)9-12-20/h2-7,10H,8-9,11-13H2,1H3
• InChIKey: ZUJIPVFRGSJMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3-methoxypyridin-2-yl)phenyl]methyl}piperidin-4-one
• IUPAC Traditional name: 1-{[2-(3-methoxypyridin-2-yl)phenyl]methyl}piperidin-4-one
• Synonyms: 1-[2-(3-methoxy-2-pyridinyl)benzyl]-4-piperidinone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.93158
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.515672
• LogD (pH = 7.4): 2.504071
• Log P: 2.555338
• Molar Refractivity: 86.1466 cm^3
• Polarizability: 34.848694 Å^3
• Polar Surface Area: 42.43 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -2.05
• Polar Surface Area: 42.43 Å^2