5-[(3-methoxyphenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 327655
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1C(=O)C(NC1=O)(Cc1cc(OC)ccc1)C1CCNCC1
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)NC1=O)C1CCNCC1
• InChI: InChI=1S/C16H21N3O3/c1-22-13-4-2-3-11(9-13)10-16(12-5-7-17-8-6-12)14(20)18-15(21)19-16/h2-4,9,12,17H,5-8,10H2,1H3,(H2,18,19,20,21)
• InChIKey: XHTUFYMSZXEEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-methoxyphenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(3-methoxyphenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-(3-methoxybenzyl)-5-piperidin-4-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.424896
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.423488
• LogD (pH = 7.4): -1.752257
• Log P: 0.24993911
• Molar Refractivity: 81.5613 cm^3
• Polarizability: 31.921732 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.24
• LOG S: -2.47
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4