3-[4-({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)piperazin-1-yl]propan-1-ol

• ChemBase ID: 563834
• Molecular Formular: C18H23ClN2O2S
• Molecular Mass: 366.90542
• Monoisotopic Mass: 366.11687667
• SMILES: c1(oc(cc1)CN1CCN(CC1)CCCO)Sc1ccc(Cl)cc1
• Canonical SMILES: OCCCN1CCN(CC1)Cc1ccc(o1)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN2O2S/c19-15-2-5-17(6-3-15)24-18-7-4-16(23-18)14-21-11-9-20(10-12-21)8-1-13-22/h2-7,22H,1,8-14H2
• InChIKey: KIMKNLNOYGQNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)piperazin-1-yl]propan-1-ol
• IUPAC Traditional name: 3-[4-({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)piperazin-1-yl]propan-1-ol
• Synonyms: 3-[4-({5-[(4-chlorophenyl)thio]-2-furyl}methyl)piperazin-1-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71593
• LogD (pH = 7.4): 2.4638476
• Log P: 3.0739517
• Molar Refractivity: 100.9416 cm^3
• Polarizability: 39.373497 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -3.07
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 7