1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 330321
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cn1ccccc1=O
• InChI: InChI=1S/C21H24N2O4/c1-21(12-16-6-7-17-18(11-16)27-15-26-17)8-4-10-23(14-21)20(25)13-22-9-3-2-5-19(22)24/h2-3,5-7,9,11H,4,8,10,12-15H2,1H3
• InChIKey: TWZHONOBDNYECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.289825
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1538768
• LogD (pH = 7.4): 2.1538768
• Log P: 2.1538768
• Molar Refractivity: 102.1168 cm^3
• Polarizability: 39.06076 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -4.74
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4