1-(furan-3-ylmethyl)-4-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperazine

• ChemBase ID: 752545
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(C(=O)N2CCCCC2)c(N2CCN(Cc3cocc3)CC2)nccc1
• Canonical SMILES: O=C(c1cccnc1N1CCN(CC1)Cc1cocc1)N1CCCCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(24-8-2-1-3-9-24)18-5-4-7-21-19(18)23-12-10-22(11-13-23)15-17-6-14-26-16-17/h4-7,14,16H,1-3,8-13,15H2
• InChIKey: OGUKYTYVIOMRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-4-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-4-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperazine
• Synonyms: 1-(3-furylmethyl)-4-[3-(piperidin-1-ylcarbonyl)pyridin-2-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.83709264
• LogD (pH = 7.4): 2.1835847
• Log P: 2.3182716
• Molar Refractivity: 102.8331 cm^3
• Polarizability: 38.347313 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -3.15
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4