N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-2-oxo-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 828314
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(N1CCCC1)C(=O)NCCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C(=O)NCCC1CCCN(C1)Cc1ccco1)N1CCCC1
• InChI: InChI=1S/C18H27N3O3/c22-17(18(23)21-10-1-2-11-21)19-8-7-15-5-3-9-20(13-15)14-16-6-4-12-24-16/h4,6,12,15H,1-3,5,7-11,13-14H2,(H,19,22)
• InChIKey: RYWNKNKKHLLJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-2-oxo-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-2-oxo-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-2-oxo-2-pyrrolidin-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.138091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.136575
• LogD (pH = 7.4): -0.44336903
• Log P: 0.9158842
• Molar Refractivity: 92.1877 cm^3
• Polarizability: 35.47668 Å^3
• Polar Surface Area: 65.79 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: 0.7
• LOG S: -2.23
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6