5-[1-(2-acetylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 340223
• Molecular Formular: C28H34N4O4
• Molecular Mass: 490.59396
• Monoisotopic Mass: 490.25800559
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1ccccc1C(=O)C)C
• InChI: InChI=1S/C28H34N4O4/c1-19(2)11-14-28(26(35)32(27(36)30-28)18-22-8-6-7-15-29-22)21-12-16-31(17-13-21)25(34)24-10-5-4-9-23(24)20(3)33/h4-10,15,19,21H,11-14,16-18H2,1-3H3,(H,30,36)
• InChIKey: BZAYBCPTYMXNJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-acetylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2-acetylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(2-acetylbenzoyl)-4-piperidinyl]-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.096682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8141668
• LogD (pH = 7.4): 2.8309464
• Log P: 2.8312523
• Molar Refractivity: 136.2231 cm^3
• Polarizability: 52.346092 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -6.22
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 7