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

• ChemBase ID: 409428
• Molecular Formular: C19H25ClN2O2
• Molecular Mass: 348.867
• Monoisotopic Mass: 348.16045573
• SMILES: N1(C(CN(Cc2c(Cl)cccc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN2O2/c1-15-6-7-18(24-15)14-22-10-9-21(13-17(22)8-11-23)12-16-4-2-3-5-19(16)20/h2-7,17,23H,8-14H2,1H3
• InChIKey: HXNRWOIDVLXEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-chlorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-chlorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{4-(2-chlorobenzyl)-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): 0.5258372
• LogD (pH = 7.4): 2.2511272
• Log P: 2.7797127
• Molar Refractivity: 98.4367 cm^3
• Polarizability: 38.08757 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: 4.16
• LOG S: -1.99
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6