5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase ID: 459175
• Molecular Formular: C25H28ClN3O2
• Molecular Mass: 437.96172
• Monoisotopic Mass: 437.18700483
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(C/C(=C/c2ccccc2)/Cl)CC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C25H28ClN3O2/c26-22(17-20-9-5-2-6-10-20)18-29-15-12-21(13-16-29)25(23(30)27-24(31)28-25)14-11-19-7-3-1-4-8-19/h1-10,17,21H,11-16,18H2,(H2,27,28,30,31)/b22-17-
• InChIKey: HBXKRRNRIFEIKK-XLNRJJMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• Synonyms: 5-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.923852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6281276
• LogD (pH = 7.4): 4.130494
• Log P: 4.3539553
• Molar Refractivity: 124.6412 cm^3
• Polarizability: 48.00548 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.27
• LOG S: -5.37
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7