3-(furan-2-ylmethyl)-5-(1-propanoylpiperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase ID: 366702
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)CC
• InChI: InChI=1S/C19H27N3O4/c1-3-9-19(14-7-10-21(11-8-14)16(23)4-2)17(24)22(18(25)20-19)13-15-6-5-12-26-15/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H,20,25)
• InChIKey: HKSLRWISQGEBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.224247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5848247
• LogD (pH = 7.4): 1.5847613
• Log P: 1.5848256
• Molar Refractivity: 95.6971 cm^3
• Polarizability: 37.040203 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: 1.16
• LOG S: -3.5
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3