N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 597344
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1c(c[nH]c1)CN1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C15H20N4O2/c20-15(14-4-2-6-21-14)17-7-12-3-1-5-19(9-12)10-13-8-16-11-18-13/h2,4,6,8,11-12H,1,3,5,7,9-10H2,(H,16,18)(H,17,20)
• InChIKey: FWGTZRBHMIPGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• Synonyms: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.876686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4700822
• LogD (pH = 7.4): -0.0053371154
• Log P: 0.32424742
• Molar Refractivity: 79.6395 cm^3
• Polarizability: 30.148083 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.0
• LOG S: -2.61
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5