N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-3-methylbut-2-enamide

• ChemBase ID: 392475
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(Cc2occc2)CC(CCNC(=O)C=C(C)C)CCC1
• Canonical SMILES: CC(=CC(=O)NCCC1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C17H26N2O2/c1-14(2)11-17(20)18-8-7-15-5-3-9-19(12-15)13-16-6-4-10-21-16/h4,6,10-11,15H,3,5,7-9,12-13H2,1-2H3,(H,18,20)
• InChIKey: HOONCNTYGHBPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-3-methylbut-2-enamide
• IUPAC Traditional name: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-3-methylbut-2-enamide
• Synonyms: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-3-methylbut-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.700121
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7560887
• LogD (pH = 7.4): 0.937119
• Log P: 2.2963724
• Molar Refractivity: 85.8394 cm^3
• Polarizability: 32.893314 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.21
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6