2-{1-[(5-methylfuran-2-yl)methyl]-4-[(2E)-4-methylpent-2-en-1-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 856406
• Molecular Formular: C18H30N2O2
• Molecular Mass: 306.443
• Monoisotopic Mass: 306.23072821
• SMILES: N1(C(CN(CC1)C/C=C/C(C)C)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(C/C=C/C(C)C)CCN1Cc1ccc(o1)C
• InChI: InChI=1S/C18H30N2O2/c1-15(2)5-4-9-19-10-11-20(17(13-19)8-12-21)14-18-7-6-16(3)22-18/h4-7,15,17,21H,8-14H2,1-3H3/b5-4+
• InChIKey: VQNGKNUMUABDPR-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23289444
• LogD (pH = 7.4): 1.5378777
• Log P: 2.3006675
• Molar Refractivity: 93.0051 cm^3
• Polarizability: 35.601704 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -1.83
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6