4-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 425694
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)C)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C19H22N2O3/c1-13-10-15(12-18(22)20-13)19(23)21-9-4-3-8-17(21)14-6-5-7-16(11-14)24-2/h5-7,10-12,17H,3-4,8-9H2,1-2H3,(H,20,22)
• InChIKey: OHDSGZZMOIEWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• Synonyms: 4-{[2-(3-methoxyphenyl)piperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.966875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7713301
• LogD (pH = 7.4): 1.7712288
• Log P: 1.7713331
• Molar Refractivity: 94.3672 cm^3
• Polarizability: 35.41819 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -2.96
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3