1-{2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 523849
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C20H24N2O4/c1-25-17-7-9-18(10-8-17)26-15-16-5-4-12-21(13-16)20(24)14-22-11-3-2-6-19(22)23/h2-3,6-11,16H,4-5,12-15H2,1H3
• InChIKey: WPLBWQGVUVJFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyridin-2-one
• Synonyms: 1-(2-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.291767
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3556283
• LogD (pH = 7.4): 1.3556283
• Log P: 1.3556283
• Molar Refractivity: 99.8088 cm^3
• Polarizability: 37.949177 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.5
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6