5-(2-phenylethyl)-5-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 440150
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2ccc(N3CCCC3)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C27H34N4O2/c32-25-27(29-26(33)28-25,15-12-21-6-2-1-3-7-21)23-13-18-30(19-14-23)20-22-8-10-24(11-9-22)31-16-4-5-17-31/h1-3,6-11,23H,4-5,12-20H2,(H2,28,29,32,33)
• InChIKey: CZIMGVUAVFIXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethyl)-5-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-phenylethyl)-5-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-(2-phenylethyl)-5-{1-[4-(1-pyrrolidinyl)benzyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.204455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9353229
• LogD (pH = 7.4): 2.6471336
• Log P: 3.7976558
• Molar Refractivity: 131.576 cm^3
• Polarizability: 50.44272 Å^3
• Polar Surface Area: 64.68 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: 3.93
• LOG S: -5.66
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7