1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]imidazolidin-4-one

• ChemBase ID: 670781
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: N1(C(=O)C2CN(Cc3occc3)CCC2)CNC(=O)C1
• Canonical SMILES: O=C1NCN(C1)C(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C14H19N3O3/c18-13-9-17(10-15-13)14(19)11-3-1-5-16(7-11)8-12-4-2-6-20-12/h2,4,6,11H,1,3,5,7-10H2,(H,15,18)
• InChIKey: JCUCDBWGTDMDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]imidazolidin-4-one
• IUPAC Traditional name: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]imidazolidin-4-one
• Synonyms: 1-{[1-(2-furylmethyl)piperidin-3-yl]carbonyl}imidazolidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.199632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2501848
• LogD (pH = 7.4): -1.51158
• Log P: -0.32239038
• Molar Refractivity: 72.4791 cm^3
• Polarizability: 28.140503 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.0
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3