5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 335101
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c1(C(=O)N2CC(COc3c(C)cccc3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C19H22N2O3/c1-14-5-2-3-7-17(14)24-13-15-6-4-10-21(12-15)19(23)16-8-9-18(22)20-11-16/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3,(H,20,22)
• InChIKey: UZRDOCWUPLNJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-({3-[(2-methylphenoxy)methyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7601107
• LogD (pH = 7.4): 1.7598654
• Log P: 1.7601154
• Molar Refractivity: 93.4047 cm^3
• Polarizability: 35.34765 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.88
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4