5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase ID: 475405
• Molecular Formular: C26H33N3O4
• Molecular Mass: 451.55792
• Monoisotopic Mass: 451.24710655
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(c(OCC)ccc2)O)CC1)CCCc1ccccc1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C26H33N3O4/c1-2-33-22-12-6-11-20(23(22)30)18-29-16-13-21(14-17-29)26(24(31)27-25(32)28-26)15-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,21,30H,2,7,10,13-18H2,1H3,(H2,27,28,31,32)
• InChIKey: BFBOOXAGPCQRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(3-ethoxy-2-hydroxybenzyl)-4-piperidinyl]-5-(3-phenylpropyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.5538645
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.69112223
• LogD (pH = 7.4): 2.3056338
• Log P: 3.2534697
• Molar Refractivity: 127.4001 cm^3
• Polarizability: 49.39456 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.33
• LOG S: -4.67
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7