1-(furan-2-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 594799
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: C1(C(=O)NCc2ncc(nc2)C)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H22N4O2/c1-13-8-19-15(9-18-13)10-20-17(22)14-4-2-6-21(11-14)12-16-5-3-7-23-16/h3,5,7-9,14H,2,4,6,10-12H2,1H3,(H,20,22)
• InChIKey: HDQGJJFUMVUJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[(5-methyl-2-pyrazinyl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.532929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7781718
• LogD (pH = 7.4): -1.0325667
• Log P: 0.122611105
• Molar Refractivity: 86.3065 cm^3
• Polarizability: 33.501766 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.01
• LOG S: -2.79
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5