3-(furan-2-ylmethyl)-5-[1-(4-methylbenzoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

• ChemBase ID: 328983
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(cc2)C)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O4/c1-3-12-24(22(29)27(23(30)25-24)16-20-5-4-15-31-20)19-10-13-26(14-11-19)21(28)18-8-6-17(2)7-9-18/h4-9,15,19H,3,10-14,16H2,1-2H3,(H,25,30)
• InChIKey: CPXKOBLGYOQJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylmethyl)-5-[1-(4-methylbenzoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(furan-2-ylmethyl)-5-[1-(4-methylbenzoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• Synonyms: 3-(2-furylmethyl)-5-[1-(4-methylbenzoyl)-4-piperidinyl]-5-propyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.091685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2518845
• LogD (pH = 7.4): 3.2517984
• Log P: 3.2518857
• Molar Refractivity: 116.7819 cm^3
• Polarizability: 44.46507 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -5.77
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 4