N-[(1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 607761
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: C1(=O)N(c2ccc(CN3CC(CNC(=O)c4cc5c(OCO5)cc4)CCC3)cc2)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CN1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N4O4/c29-23(19-5-8-21-22(12-19)32-16-31-21)26-13-18-2-1-10-27(15-18)14-17-3-6-20(7-4-17)28-11-9-25-24(28)30/h3-8,12,18H,1-2,9-11,13-16H2,(H,25,30)(H,26,29)
• InChIKey: DLDBIPUTIOBDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({1-[4-(2-oxo-1-imidazolidinyl)benzyl]-3-piperidinyl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.57185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2489434
• LogD (pH = 7.4): 0.4689243
• Log P: 1.7446144
• Molar Refractivity: 120.1662 cm^3
• Polarizability: 46.04723 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.65
• LOG S: -4.41
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6