5-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 400397
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(CC(Cc2c[nH]c(=O)cc2)CC1)C1CCOCC1
• Canonical SMILES: O=c1ccc(c[nH]1)CC1CCN(C1)C1CCOCC1
• InChI: InChI=1S/C15H22N2O2/c18-15-2-1-12(10-16-15)9-13-3-6-17(11-13)14-4-7-19-8-5-14/h1-2,10,13-14H,3-9,11H2,(H,16,18)
• InChIKey: YICBWYSSMWFUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}-1H-pyridin-2-one
• Synonyms: 5-{[1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]methyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.663729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2082343
• LogD (pH = 7.4): -2.5676024
• Log P: 0.10939707
• Molar Refractivity: 76.4003 cm^3
• Polarizability: 29.114315 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -2.8