2,2-difluoro-N-(2-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}ethyl)acetamide

• ChemBase ID: 672024
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: C(=O)(C(F)F)NCCC1CN(C/C=C/c2occc2)CCC1
• Canonical SMILES: O=C(C(F)F)NCCC1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C16H22F2N2O2/c17-15(18)16(21)19-8-7-13-4-1-9-20(12-13)10-2-5-14-6-3-11-22-14/h2-3,5-6,11,13,15H,1,4,7-10,12H2,(H,19,21)/b5-2+
• InChIKey: JQIKIYSPIOEABP-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-N-(2-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}ethyl)acetamide
• IUPAC Traditional name: 2,2-difluoro-N-(2-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}ethyl)acetamide
• Synonyms: 2,2-difluoro-N-(2-{1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-3-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.87937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.75300175
• LogD (pH = 7.4): 1.0178484
• Log P: 1.8062989
• Molar Refractivity: 81.6936 cm^3
• Polarizability: 30.602072 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.39
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6