5-ethyl-5-{1-[(2-hydroxynaphthalen-1-yl)methyl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 487594
• Molecular Formular: C27H32N4O3S
• Molecular Mass: 492.63298
• Monoisotopic Mass: 492.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c3c(ccc2O)cccc3)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C27H32N4O3S/c1-3-27(25(33)31(26(34)29-27)15-12-24-18(2)28-17-35-24)20-10-13-30(14-11-20)16-22-21-7-5-4-6-19(21)8-9-23(22)32/h4-9,17,20,32H,3,10-16H2,1-2H3,(H,29,34)
• InChIKey: IZNWNMCQFUYLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-{1-[(2-hydroxynaphthalen-1-yl)methyl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-{1-[(2-hydroxynaphthalen-1-yl)methyl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-ethyl-5-{1-[(2-hydroxy-1-naphthyl)methyl]-4-piperidinyl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8743906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49665898
• LogD (pH = 7.4): 1.889245
• Log P: 2.435209
• Molar Refractivity: 137.3002 cm^3
• Polarizability: 53.979137 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.54
• LOG S: -5.6
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 6