2-[1-methyl-4-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 403777
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: c1(oc(cc1)CN1CC(N(CC1)C)CCO)Sc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(o1)Sc1ccc(cc1)C
• InChI: InChI=1S/C19H26N2O2S/c1-15-3-6-18(7-4-15)24-19-8-5-17(23-19)14-21-11-10-20(2)16(13-21)9-12-22/h3-8,16,22H,9-14H2,1-2H3
• InChIKey: DJCNHMKFCNJBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-4-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-methyl-4-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-methyl-4-({5-[(4-methylphenyl)thio]-2-furyl}methyl)piperazin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65326107
• LogD (pH = 7.4): 2.4067667
• Log P: 3.0430954
• Molar Refractivity: 100.8482 cm^3
• Polarizability: 39.27616 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: 2.56
• LOG S: -2.9
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6