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

• ChemBase ID: 376565
• Molecular Formular: C23H40N4O3
• Molecular Mass: 420.5887
• Monoisotopic Mass: 420.31004116
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC(C)C)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)CC(C)C
• InChI: InChI=1S/C23H40N4O3/c1-5-11-23(18-8-13-26(14-9-18)20(28)16-17(2)3)21(29)27(22(30)24-23)15-10-19-7-6-12-25(19)4/h17-19H,5-16H2,1-4H3,(H,24,30)
• InChIKey: MLHPDKQYQHCTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.902219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1168684
• LogD (pH = 7.4): 0.4839828
• Log P: 2.0758624
• Molar Refractivity: 117.9389 cm^3
• Polarizability: 46.066994 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: 1.62
• LOG S: -3.9
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5