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

• ChemBase ID: 422475
• Molecular Formular: C23H42N4O3
• Molecular Mass: 422.60458
• Monoisotopic Mass: 422.32569122
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)CC(CC)C)CC1)CCN(C)C
• Canonical SMILES: CCC(CC(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)CCN(C)C)C
• InChI: InChI=1S/C23H42N4O3/c1-7-18(4)16-20(28)26-12-9-19(10-13-26)23(11-8-17(2)3)21(29)27(22(30)24-23)15-14-25(5)6/h17-19H,7-16H2,1-6H3,(H,24,30)
• InChIKey: PXMNMSVHHDXCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.856134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16731343
• LogD (pH = 7.4): 1.5798794
• Log P: 2.7264946
• Molar Refractivity: 119.6129 cm^3
• Polarizability: 46.79119 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -4.26
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7