2-[4-(3-cyclopentylpropyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 394891
• Molecular Formular: C20H34N2O2
• Molecular Mass: 334.49616
• Monoisotopic Mass: 334.26202834
• SMILES: N1(C(CN(CC1)CCCC1CCCC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCCC2CCCC2)CCN1Cc1ccc(o1)C
• InChI: InChI=1S/C20H34N2O2/c1-17-8-9-20(24-17)16-22-13-12-21(15-19(22)10-14-23)11-4-7-18-5-2-3-6-18/h8-9,18-19,23H,2-7,10-16H2,1H3
• InChIKey: AHEOHSPJOYHPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-cyclopentylpropyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(3-cyclopentylpropyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-{4-(3-cyclopentylpropyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0040694484
• LogD (pH = 7.4): 1.73351
• Log P: 2.9320931
• Molar Refractivity: 99.4423 cm^3
• Polarizability: 38.796047 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.76
• LOG S: -2.43
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 8