3-(but-2-yn-1-yl)-5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase ID: 387255
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)/C=C/C(C)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C26H33N3O3/c1-4-5-17-29-24(31)26(27-25(29)32,16-13-21-9-7-6-8-10-21)22-14-18-28(19-15-22)23(30)12-11-20(2)3/h6-12,20,22H,13-19H2,1-3H3,(H,27,32)/b12-11+
• InChIKey: KESJTUDWWIFTCD-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-{1-[(2E)-4-methyl-2-pentenoyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.428208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.172401
• LogD (pH = 7.4): 4.172363
• Log P: 4.172403
• Molar Refractivity: 126.7135 cm^3
• Polarizability: 47.988976 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -7.59
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7