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

• ChemBase ID: 559806
• Molecular Formular: C26H31N3O4S
• Molecular Mass: 481.60704
• Monoisotopic Mass: 481.20352749
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CSc2ccccc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C26H31N3O4S/c1-26(20-13-15-28(16-14-20)23(30)18-34-22-6-4-3-5-7-22)24(31)29(25(32)27-26)17-12-19-8-10-21(33-2)11-9-19/h3-11,20H,12-18H2,1-2H3,(H,27,32)
• InChIKey: FIXSIWPXZPJNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9793994
• LogD (pH = 7.4): 2.9793413
• Log P: 2.9794002
• Molar Refractivity: 133.1779 cm^3
• Polarizability: 51.600983 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -6.07
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7