2-[1-(furan-3-ylmethyl)-4-[3-(5-methylfuran-2-yl)benzoyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 584224
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C23H26N2O4/c1-17-5-6-22(29-17)19-3-2-4-20(13-19)23(27)25-10-9-24(21(15-25)7-11-26)14-18-8-12-28-16-18/h2-6,8,12-13,16,21,26H,7,9-11,14-15H2,1H3
• InChIKey: QXNGSQNKNPZFLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-4-[3-(5-methylfuran-2-yl)benzoyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-4-[3-(5-methylfuran-2-yl)benzoyl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(3-furylmethyl)-4-[3-(5-methyl-2-furyl)benzoyl]piperazin-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3601203
• LogD (pH = 7.4): 2.2774022
• Log P: 2.3197346
• Molar Refractivity: 111.6106 cm^3
• Polarizability: 43.500237 Å^3
• Polar Surface Area: 70.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.83
• Polar Surface Area: 70.06 Å^2
• Rotatable Bonds: 6