5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 649086
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O4/c1-14-17(9-16(11-23)20(26)24-14)21(27)25-7-3-6-22(2,12-25)10-15-4-5-18-19(8-15)29-13-28-18/h4-5,8-9H,3,6-7,10,12-13H2,1-2H3,(H,24,26)
• InChIKey: OFMPWQQVNZXOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.875218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.885347
• LogD (pH = 7.4): 1.403357
• Log P: 1.9012026
• Molar Refractivity: 108.0074 cm^3
• Polarizability: 40.761383 Å^3
• Polar Surface Area: 91.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -5.18
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3