3-[3-(dimethylamino)propyl]-5-[1-(2-methylbutanoyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione

• ChemBase ID: 481357
• Molecular Formular: C26H40N4O3
• Molecular Mass: 456.6208
• Monoisotopic Mass: 456.31004116
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)C(CC)C)CC1)CCCN(C)C
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCCN(C)C)Cc1ccccc1C)C
• InChI: InChI=1S/C26H40N4O3/c1-6-19(2)23(31)29-16-12-22(13-17-29)26(18-21-11-8-7-10-20(21)3)24(32)30(25(33)27-26)15-9-14-28(4)5/h7-8,10-11,19,22H,6,9,12-18H2,1-5H3,(H,27,33)
• InChIKey: DYNCDUCMAZGJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)propyl]-5-[1-(2-methylbutanoyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[3-(dimethylamino)propyl]-5-[1-(2-methylbutanoyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• Synonyms: 3-[3-(dimethylamino)propyl]-5-(2-methylbenzyl)-5-[1-(2-methylbutanoyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.821832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2545679
• LogD (pH = 7.4): 1.177286
• Log P: 3.0689218
• Molar Refractivity: 131.2888 cm^3
• Polarizability: 50.777405 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: 1.71
• LOG S: -3.94
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7