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

• ChemBase ID: 653978
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O5/c1-19(8-13-3-4-14-15(7-13)27-12-26-14)5-2-6-21(11-19)17(24)10-22-9-16(23)20-18(22)25/h3-4,7H,2,5-6,8-12H2,1H3,(H,20,23,25)
• InChIKey: HXBVNSGQEVUSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 1-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6867616
• LogD (pH = 7.4): 0.6842018
• Log P: 0.68679434
• Molar Refractivity: 95.1176 cm^3
• Polarizability: 37.147118 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -4.02
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4