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

• ChemBase ID: 381382
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2ccc(N(CC)CC)cc2)CC1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O)CC
• InChI: InChI=1S/C27H36N4O2/c1-3-31(4-2)24-12-10-22(11-13-24)20-30-18-15-23(16-19-30)27(25(32)28-26(33)29-27)17-14-21-8-6-5-7-9-21/h5-13,23H,3-4,14-20H2,1-2H3,(H2,28,29,32,33)
• InChIKey: UMIOWGHYRIHPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.204483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1568096
• LogD (pH = 7.4): 2.9531085
• Log P: 4.1052203
• Molar Refractivity: 133.5322 cm^3
• Polarizability: 51.17449 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.36
• LOG S: -5.54
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6