3-(2-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase ID: 744949
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCO2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H20N4O5/c22-15-7-18-17(24)21(15)9-16(23)20-5-1-2-12(8-20)19-11-3-4-13-14(6-11)26-10-25-13/h3-4,6,12,19H,1-2,5,7-10H2,(H,18,24)
• InChIKey: YHWQQVXEPXVNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.056672
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8317403
• LogD (pH = 7.4): -0.7460741
• Log P: -0.74485457
• Molar Refractivity: 90.9039 cm^3
• Polarizability: 34.658047 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -3.35
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 4