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

• ChemBase ID: 698845
• Molecular Formular: C27H34N4O3S
• Molecular Mass: 494.64886
• Monoisotopic Mass: 494.23516197
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ccc(SC)cc2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C27H34N4O3S/c1-3-14-27(25(33)31(26(34)29-27)18-13-22-6-4-5-15-28-22)21-11-16-30(17-12-21)24(32)19-20-7-9-23(35-2)10-8-20/h4-10,15,21H,3,11-14,16-19H2,1-2H3,(H,29,34)
• InChIKey: VMZMWHFZTMWFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.381737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.343482
• LogD (pH = 7.4): 3.3867836
• Log P: 3.3874123
• Molar Refractivity: 138.1804 cm^3
• Polarizability: 53.69941 Å^3
• Polar Surface Area: 82.61 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: 4.43
• LOG S: -6.72
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6