3-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 558026
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCO4)cc3)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c1-12-4-6-15(18(23)20-12)19(24)22-8-2-3-14(10-22)21-13-5-7-16-17(9-13)26-11-25-16/h4-7,9,14,21H,2-3,8,10-11H2,1H3,(H,20,23)
• InChIKey: UQDVBSUMUPCTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[3-(2H-1,3-benzodioxol-5-ylamino)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• Synonyms: 3-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]carbonyl}-6-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751414
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7126223
• LogD (pH = 7.4): 0.80834204
• Log P: 0.80988425
• Molar Refractivity: 98.8152 cm^3
• Polarizability: 36.54143 Å^3
• Polar Surface Area: 79.9 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: 1.0
• LOG S: -2.65
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 3