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

• ChemBase ID: 404893
• Molecular Formular: C28H37N3O5
• Molecular Mass: 495.61048
• Monoisotopic Mass: 495.2733213
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(OCCO)ccc2)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C28H37N3O5/c1-3-28(26(33)31(27(34)29-28)16-11-21-7-9-24(35-2)10-8-21)23-12-14-30(15-13-23)20-22-5-4-6-25(19-22)36-18-17-32/h4-10,19,23,32H,3,11-18,20H2,1-2H3,(H,29,34)
• InChIKey: QNTORWQKUCJKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3372
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.34956422
• LogD (pH = 7.4): 2.11197
• Log P: 3.16027
• Molar Refractivity: 138.3934 cm^3
• Polarizability: 53.846638 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.26
• LOG S: -4.79
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 9