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

• ChemBase ID: 372894
• Molecular Formular: C31H36N4O2
• Molecular Mass: 496.64314
• Monoisotopic Mass: 496.28382641
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)C)C)CC1)Cc1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1ccccn1)(Cc1ccccc1)C1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C31H36N4O2/c1-23-11-12-26(20-24(23)2)22-34-17-13-27(14-18-34)31(21-25-8-4-3-5-9-25)29(36)35(30(37)33-31)19-15-28-10-6-7-16-32-28/h3-12,16,20,27H,13-15,17-19,21-22H2,1-2H3,(H,33,37)
• InChIKey: OWBHSICCRAQJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-benzyl-5-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-benzyl-5-[1-(3,4-dimethylbenzyl)-4-piperidinyl]-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Polarizability: 56.741634 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 11.443759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9684968
• LogD (pH = 7.4): 3.6637576
• Log P: 5.138512
• Molar Refractivity: 146.6174 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 4.63
• LOG S: -6.46