1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-(thiophen-2-ylsulfanyl)propan-2-ol

• ChemBase ID: 78642
• Molecular Formular: C19H25NO2S2
• Molecular Mass: 363.5373
• Monoisotopic Mass: 363.13267105
• SMILES: N1(CC(CSc2cccs2)O)CCC(c2ccccc2OC)CC1
• Canonical SMILES: COc1ccccc1C1CCN(CC1)CC(CSc1cccs1)O
• InChI: InChI=1S/C19H25NO2S2/c1-22-18-6-3-2-5-17(18)15-8-10-20(11-9-15)13-16(21)14-24-19-7-4-12-23-19/h2-7,12,15-16,21H,8-11,13-14H2,1H3
• InChIKey: RIZNENMNVRGEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-(thiophen-2-ylsulfanyl)propan-2-ol
• IUPAC Traditional name: 1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-(thiophen-2-ylsulfanyl)propan-2-ol
• Synonyms: 1-[4-(2-methoxyphenyl)piperidino]-3-(2-thienylthio)propan-2-ol

Database IDs

• MDL Number: MFCD01935025
• PubChem SID: 162043405
• PubChem CID: 2774086

CALCULATED PROPERTIES

• Acid pKa: 14.461928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96231407
• LogD (pH = 7.4): 2.7222502
• Log P: 3.7900429
• Molar Refractivity: 102.5162 cm^3
• Polarizability: 40.222797 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true