N-{[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 525809
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(C(=O)N2CC(CNC(=O)c3cc4c(OCO4)cc3)CCC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O4/c1-2-16-6-7-17(23-16)21(26)24-9-3-4-14(12-24)11-22-20(25)15-5-8-18-19(10-15)28-13-27-18/h5-8,10,14,23H,2-4,9,11-13H2,1H3,(H,22,25)
• InChIKey: WOZRJIIMBCYXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.794575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0027966
• LogD (pH = 7.4): 2.002797
• Log P: 2.002797
• Molar Refractivity: 105.222 cm^3
• Polarizability: 39.722286 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.37
• LOG S: -2.31
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 5