2-{1-[(5-methylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 854013
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: N1(C(CN(Cc2cscc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cscc1
• InChI: InChI=1S/C17H24N2O2S/c1-14-2-3-17(21-14)12-19-7-6-18(11-16(19)4-8-20)10-15-5-9-22-13-15/h2-3,5,9,13,16,20H,4,6-8,10-12H2,1H3
• InChIKey: YROBMPCYKNCJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.417265
• LogD (pH = 7.4): 1.3335688
• Log P: 1.95611
• Molar Refractivity: 90.7377 cm^3
• Polarizability: 34.87336 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -0.99
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6