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

• ChemBase ID: 389110
• Molecular Formular: C27H35N3O3
• Molecular Mass: 449.5851
• Monoisotopic Mass: 449.267842
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cc(c(cc2C)C)C)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C27H35N3O3/c1-18-13-20(3)22(14-19(18)2)17-30-11-9-23(10-12-30)27(25(31)29(4)26(32)28-27)16-21-7-6-8-24(15-21)33-5/h6-8,13-15,23H,9-12,16-17H2,1-5H3,(H,28,32)
• InChIKey: PDEVUFQDERKBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.519464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4204274
• LogD (pH = 7.4): 2.9637334
• Log P: 4.6689773
• Molar Refractivity: 131.4889 cm^3
• Polarizability: 50.472786 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.55
• LOG S: -5.33
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5