3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[1-(2-phenoxyacetyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

• ChemBase ID: 325338
• Molecular Formular: C26H38N4O4
• Molecular Mass: 470.60432
• Monoisotopic Mass: 470.28930572
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)COc2ccccc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C26H38N4O4/c1-3-14-26(24(32)30(25(33)27-26)18-13-21-8-7-15-28(21)2)20-11-16-29(17-12-20)23(31)19-34-22-9-5-4-6-10-22/h4-6,9-10,20-21H,3,7-8,11-19H2,1-2H3,(H,27,33)
• InChIKey: CCBXTBXURYFUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[1-(2-phenoxyacetyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[1-(2-phenoxyacetyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• Synonyms: 3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-[1-(phenoxyacetyl)-4-piperidinyl]-5-propyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.52928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.032086
• LogD (pH = 7.4): 0.56874
• Log P: 2.1606424
• Molar Refractivity: 130.1245 cm^3
• Polarizability: 50.816387 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -3.76
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7