5-{1-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase ID: 313763
• Molecular Formular: C22H28ClN3O3
• Molecular Mass: 417.92902
• Monoisotopic Mass: 417.18191945
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)/C=C/c1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H28ClN3O3/c1-15(2)9-12-22(20(28)24-21(29)25-22)17-10-13-26(14-11-17)19(27)8-5-16-3-6-18(23)7-4-16/h3-8,15,17H,9-14H2,1-2H3,(H2,24,25,28,29)/b8-5+
• InChIKey: NGUOOLNLNIBXKD-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• Synonyms: 5-{1-[(2E)-3-(4-chlorophenyl)-2-propenoyl]-4-piperidinyl}-5-(3-methylbutyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.182997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5709488
• LogD (pH = 7.4): 3.5702512
• Log P: 3.5709584
• Molar Refractivity: 113.5406 cm^3
• Polarizability: 43.678474 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.61
• LOG S: -6.11
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5