2-{4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 489257
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(CCC(c2oc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCN(CC1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C19H26N4O2/c1-14(17-6-5-15(2)25-17)7-9-22-10-12-23(13-11-22)19-16(18(20)24)4-3-8-21-19/h3-6,8,14H,7,9-13H2,1-2H3,(H2,20,24)
• InChIKey: ZIEINYOGNQKHFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl}pyridine-3-carboxamide
• Synonyms: 2-{4-[3-(5-methyl-2-furyl)butyl]piperazin-1-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.742963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21385404
• LogD (pH = 7.4): 1.5299932
• Log P: 2.082411
• Molar Refractivity: 99.9065 cm^3
• Polarizability: 37.085533 Å^3
• Polar Surface Area: 75.6 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: 2.33
• LOG S: -3.69
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6