3-(2,3-dihydro-1H-inden-2-yl)-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase ID: 662295
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)C1Cc2c(C1)cccc2)C1CCNCC1
• InChI: InChI=1S/C20H27N3O2/c1-2-9-20(16-7-10-21-11-8-16)18(24)23(19(25)22-20)17-12-14-5-3-4-6-15(14)13-17/h3-6,16-17,21H,2,7-13H2,1H3,(H,22,25)
• InChIKey: SEINTPBAYJTZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-5-piperidin-4-yl-5-propylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.767462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6187041
• LogD (pH = 7.4): 0.0512207
• Log P: 2.4816723
• Molar Refractivity: 96.8482 cm^3
• Polarizability: 37.86313 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -4.46
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4