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

• ChemBase ID: 482920
• Molecular Formular: C27H35N3O3S
• Molecular Mass: 481.6501
• Monoisotopic Mass: 481.239913
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(SC)cc2)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(CC)C1CCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C27H35N3O3S/c1-4-27(22-14-16-29(17-15-22)19-21-7-11-24(34-3)12-8-21)25(31)30(26(32)28-27)18-13-20-5-9-23(33-2)10-6-20/h5-12,22H,4,13-19H2,1-3H3,(H,28,32)
• InChIKey: MVZSIZHRSIPHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.472486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9321082
• LogD (pH = 7.4): 3.7045572
• Log P: 4.6362605
• Molar Refractivity: 138.3968 cm^3
• Polarizability: 53.746826 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.77
• LOG S: -5.8
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6