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

• ChemBase ID: 430900
• Molecular Formular: C18H32N2O2
• Molecular Mass: 308.45888
• Monoisotopic Mass: 308.24637827
• SMILES: N1(C(CN(CC1)CC(CC)CC)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)CC(CC)CC
• InChI: InChI=1S/C18H32N2O2/c1-4-16(5-2)12-19-9-10-20(17(13-19)8-11-21)14-18-7-6-15(3)22-18/h6-7,16-17,21H,4-5,8-14H2,1-3H3
• InChIKey: IYBMIRSBJPORPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-ethylbutyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-ethylbutyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-{4-(2-ethylbutyl)-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): -0.6355685
• LogD (pH = 7.4): 0.94064754
• Log P: 2.5846355
• Molar Refractivity: 91.9655 cm^3
• Polarizability: 35.841003 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: 4.24
• LOG S: -1.42
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6