5-(3-methylbutyl)-5-{1-[4-(propan-2-yloxy)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 338271
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(C(=O)c2ccc(OC(C)C)cc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C23H33N3O4/c1-15(2)9-12-23(21(28)24-22(29)25-23)18-10-13-26(14-11-18)20(27)17-5-7-19(8-6-17)30-16(3)4/h5-8,15-16,18H,9-14H2,1-4H3,(H2,24,25,28,29)
• InChIKey: HJEHDZWFZMXWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylbutyl)-5-{1-[4-(propan-2-yloxy)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(4-isopropoxybenzoyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(4-isopropoxybenzoyl)-4-piperidinyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.176485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0773587
• LogD (pH = 7.4): 3.0766501
• Log P: 3.0773678
• Molar Refractivity: 114.6207 cm^3
• Polarizability: 44.281048 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -5.57
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5