3-(2H-1,3-benzodioxol-5-ylmethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase ID: 318365
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccc2c(c1)OCO2)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C21H22N4O4/c26-19-21(15-5-8-22-9-6-15,16-2-1-7-23-11-16)24-20(27)25(19)12-14-3-4-17-18(10-14)29-13-28-17/h1-4,7,10-11,15,22H,5-6,8-9,12-13H2,(H,24,27)
• InChIKey: DSMLKYQJQZWCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.680072
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2580154
• LogD (pH = 7.4): -1.5299444
• Log P: 0.54486847
• Molar Refractivity: 103.4624 cm^3
• Polarizability: 40.572517 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.11
• LOG S: -3.88
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4