2-[1-(furan-3-ylmethyl)-4-[2-(methylamino)pyridine-3-carbonyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 792352
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: C(=O)(N1CC(N(Cc2cocc2)CC1)CCO)c1c(nccc1)NC
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1cccnc1NC
• InChI: InChI=1S/C18H24N4O3/c1-19-17-16(3-2-6-20-17)18(24)22-8-7-21(15(12-22)4-9-23)11-14-5-10-25-13-14/h2-3,5-6,10,13,15,23H,4,7-9,11-12H2,1H3,(H,19,20)
• InChIKey: JFAHJMRVRYFGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-4-[2-(methylamino)pyridine-3-carbonyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-4-[2-(methylamino)pyridine-3-carbonyl]piperazin-2-yl]ethanol
• Synonyms: 2-(1-(3-furylmethyl)-4-{[2-(methylamino)pyridin-3-yl]carbonyl}piperazin-2-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921721
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14773004
• LogD (pH = 7.4): 0.8716381
• Log P: 0.91226447
• Molar Refractivity: 97.2842 cm^3
• Polarizability: 36.034435 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.42
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 6