5-(3-methylbutyl)-3-(oxan-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 501973
• Molecular Formular: C18H31N3O3
• Molecular Mass: 337.45704
• Monoisotopic Mass: 337.23654187
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)C1CCOCC1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)C1CCOCC1)C1CCNCC1)C
• InChI: InChI=1S/C18H31N3O3/c1-13(2)3-8-18(14-4-9-19-10-5-14)16(22)21(17(23)20-18)15-6-11-24-12-7-15/h13-15,19H,3-12H2,1-2H3,(H,20,23)
• InChIKey: SMXHKJKRXCMBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylbutyl)-3-(oxan-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-methylbutyl)-3-(oxan-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-(3-methylbutyl)-5-piperidin-4-yl-3-(tetrahydro-2H-pyran-4-yl)imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.817109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0387206
• LogD (pH = 7.4): -1.3688018
• Log P: 1.0691841
• Molar Refractivity: 92.1259 cm^3
• Polarizability: 36.349434 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.33
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5