5-benzyl-5-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 548341
• Molecular Formular: C29H31N3O2
• Molecular Mass: 453.57534
• Monoisotopic Mass: 453.24162725
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C29H31N3O2/c1-21-8-5-6-13-26(21)24-12-7-11-23(18-24)20-32-16-14-25(15-17-32)29(27(33)30-28(34)31-29)19-22-9-3-2-4-10-22/h2-13,18,25H,14-17,19-20H2,1H3,(H2,30,31,33,34)
• InChIKey: USBKCLJCBIWSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-benzyl-5-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-benzyl-5-{1-[(2'-methyl-3-biphenylyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.231896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0439205
• LogD (pH = 7.4): 3.6549375
• Log P: 4.9557257
• Molar Refractivity: 135.1828 cm^3
• Polarizability: 53.58636 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.69
• LOG S: -5.56
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6