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

• ChemBase ID: 816907
• Molecular Formular: C11H22N2O
• Molecular Mass: 198.30518
• Monoisotopic Mass: 198.17321333
• SMILES: N1(CC=C(C)C)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1CC=C(C)C
• InChI: InChI=1S/C11H22N2O/c1-10(2)3-6-13-7-5-12-9-11(13)4-8-14/h3,11-12,14H,4-9H2,1-2H3
• InChIKey: SDOGLKLYKWNVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8445878
• LogD (pH = 7.4): -1.394248
• Log P: 0.445112
• Molar Refractivity: 60.6896 cm^3
• Polarizability: 23.701124 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.17
• LOG S: -0.64
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4