5-benzyl-3-(pyridin-3-ylmethyl)-5-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 684602
• Molecular Formular: C31H36N4O2
• Molecular Mass: 496.64314
• Monoisotopic Mass: 496.28382641
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2C)C)C)CC1)Cc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cccnc1)(Cc1ccccc1)C1CCN(CC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C31H36N4O2/c1-22-16-24(3)27(17-23(22)2)21-34-14-11-28(12-15-34)31(18-25-8-5-4-6-9-25)29(36)35(30(37)33-31)20-26-10-7-13-32-19-26/h4-10,13,16-17,19,28H,11-12,14-15,18,20-21H2,1-3H3,(H,33,37)
• InChIKey: LCJDSLCKRUCDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-3-(pyridin-3-ylmethyl)-5-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-benzyl-3-(pyridin-3-ylmethyl)-5-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-benzyl-3-(3-pyridinylmethyl)-5-[1-(2,4,5-trimethylbenzyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.422563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.009419
• LogD (pH = 7.4): 3.6189516
• Log P: 5.333449
• Molar Refractivity: 147.4814 cm^3
• Polarizability: 56.660374 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.9
• LOG S: -5.32
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7