2-{4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 773380
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(CN(CC1)C/C=C/c1occc1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(C/C=C/c2ccco2)CCN1Cc1ccc(o1)C
• InChI: InChI=1S/C19H26N2O3/c1-16-6-7-19(24-16)15-21-11-10-20(14-17(21)8-12-22)9-2-4-18-5-3-13-23-18/h2-7,13,17,22H,8-12,14-15H2,1H3/b4-2+
• InChIKey: VIZMSSQKZKWAMN-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{4-[(2E)-3-(2-furyl)-2-propen-1-yl]-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): -0.53330106
• LogD (pH = 7.4): 1.2183611
• Log P: 1.8458303
• Molar Refractivity: 96.3414 cm^3
• Polarizability: 36.60679 Å^3
• Polar Surface Area: 52.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -1.81
• Polar Surface Area: 52.99 Å^2
• Rotatable Bonds: 7