5-[(4-methylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide

• ChemBase ID: 794811
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCc1cnccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C17H22N4O2/c1-20-7-9-21(10-8-20)13-15-4-5-16(23-15)17(22)19-12-14-3-2-6-18-11-14/h2-6,11H,7-10,12-13H2,1H3,(H,19,22)
• InChIKey: YUKJPPIHUKTIQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: 5-[(4-methylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• Synonyms: 5-[(4-methylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.822535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9442542
• LogD (pH = 7.4): -0.16340803
• Log P: 0.32312697
• Molar Refractivity: 89.35 cm^3
• Polarizability: 33.939117 Å^3
• Polar Surface Area: 61.61 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: -0.58
• LOG S: -1.01
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5