2-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase ID: 658713
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C18H20N2O4/c1-24-17-11-19-15(10-16(17)22)18(23)20-7-5-12(6-8-20)13-3-2-4-14(21)9-13/h2-4,9-12,21H,5-8H2,1H3,(H,19,22)
• InChIKey: ZPZDJMYWGABPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
• Synonyms: 2-{[4-(3-hydroxyphenyl)piperidin-1-yl]carbonyl}-5-methoxypyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.038534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3752923
• LogD (pH = 7.4): 1.3658075
• Log P: 1.3754146
• Molar Refractivity: 92.0224 cm^3
• Polarizability: 34.218845 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.07
• LOG S: -2.27
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 3