1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile

• ChemBase ID: 566717
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: C(=O)(C(=O)N1CC(C#N)(CCC1)C)c1occc1
• Canonical SMILES: N#CC1(C)CCCN(C1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C13H14N2O3/c1-13(8-14)5-3-6-15(9-13)12(17)11(16)10-4-2-7-18-10/h2,4,7H,3,5-6,9H2,1H3
• InChIKey: SYAJARMAFUCHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile
• IUPAC Traditional name: 1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile
• Synonyms: 1-[2-furyl(oxo)acetyl]-3-methylpiperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.034125
• LogD (pH = 7.4): 1.034125
• Log P: 1.034125
• Molar Refractivity: 63.9704 cm^3
• Polarizability: 24.21077 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.43
• LOG S: -2.21
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 2