2-[4-(furan-2-ylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 853304
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: N1(C(CN(Cc2occc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccco1
• InChI: InChI=1S/C16H26N2O2/c1-14(2)5-7-18-9-8-17(12-15(18)6-10-19)13-16-4-3-11-20-16/h3-5,11,15,19H,6-10,12-13H2,1-2H3
• InChIKey: NUNCTDHGYYBNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(furan-2-ylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(furan-2-ylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-furylmethyl)-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.85582334
• Log P: 1.6128796
• Molar Refractivity: 82.9878 cm^3
• Polarizability: 31.99159 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91444856

供应商提供(Chembridge)

• Log P: 2.96
• LOG S: -0.45
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1