5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 696301
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O4/c1-20(10-14-3-5-16-17(9-14)26-13-25-16)7-2-8-22(12-20)19(24)15-4-6-18(23)21-11-15/h3-6,9,11H,2,7-8,10,12-13H2,1H3,(H,21,23)
• InChIKey: FYEFWNUTBMKNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.887266
• LogD (pH = 7.4): 1.8870212
• Log P: 1.8872712
• Molar Refractivity: 97.1347 cm^3
• Polarizability: 37.223408 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.9
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 3