5-benzyl-5-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 419040
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: N1C(=O)C(NC1=O)(C1CCN(CC1)C/C=C/c1ccc(N(C)C)cc1)Cc1ccccc1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C26H32N4O2/c1-29(2)23-12-10-20(11-13-23)9-6-16-30-17-14-22(15-18-30)26(24(31)27-25(32)28-26)19-21-7-4-3-5-8-21/h3-13,22H,14-19H2,1-2H3,(H2,27,28,31,32)/b9-6+
• InChIKey: FMFQRJYPCXTZLU-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-benzyl-5-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-benzyl-5-(1-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-4-piperidinyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.193937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9331121
• LogD (pH = 7.4): 2.7483904
• Log P: 3.6529183
• Molar Refractivity: 129.7526 cm^3
• Polarizability: 49.16753 Å^3
• Polar Surface Area: 64.68 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -5.16
• Polar Surface Area: 64.68 Å^2