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

• ChemBase ID: 398983
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC(CC)C)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)CC(CC)C
• InChI: InChI=1S/C22H33N3O4/c1-4-10-22(17-8-11-24(12-9-17)19(26)14-16(3)5-2)20(27)25(21(28)23-22)15-18-7-6-13-29-18/h6-7,13,16-17H,4-5,8-12,14-15H2,1-3H3,(H,23,28)
• InChIKey: BCZPDJLLPAICGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.254561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7609808
• LogD (pH = 7.4): 2.760922
• Log P: 2.760982
• Molar Refractivity: 109.4477 cm^3
• Polarizability: 42.54083 Å^3
• Polar Surface Area: 82.86 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: 2.61
• LOG S: -4.74
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5