3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 348087
• Molecular Formular: C26H40N4O3
• Molecular Mass: 456.6208
• Monoisotopic Mass: 456.31004116
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)Cc2cc(ccc2)C)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C26H40N4O3/c1-19(2)9-12-26(24(32)30(25(33)27-26)16-15-28(4)5)22-10-13-29(14-11-22)23(31)18-21-8-6-7-20(3)17-21/h6-8,17,19,22H,9-16,18H2,1-5H3,(H,27,33)
• InChIKey: ODWSEXMVASZFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[(3-methylphenyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.772536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3037561
• LogD (pH = 7.4): 2.0509439
• Log P: 3.1975636
• Molar Refractivity: 130.9985 cm^3
• Polarizability: 50.77633 Å^3
• Polar Surface Area: 72.96 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: 4.17
• LOG S: -5.05
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7