3-[2-(dimethylamino)ethyl]-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase ID: 422098
• Molecular Formular: C25H38N4O3
• Molecular Mass: 442.59422
• Monoisotopic Mass: 442.2943911
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2cc(ccc2)C)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C25H38N4O3/c1-18(2)9-12-25(23(31)29(24(32)26-25)16-15-27(4)5)21-10-13-28(14-11-21)22(30)20-8-6-7-19(3)17-20/h6-8,17-18,21H,9-16H2,1-5H3,(H,26,32)
• InChIKey: IJZJKDQMWKZDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.601906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.323591
• LogD (pH = 7.4): 2.0707657
• Log P: 3.2173982
• Molar Refractivity: 126.9471 cm^3
• Polarizability: 48.720856 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -5.27
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6