4-[3-(methylsulfanyl)phenyl]-1-propylpiperidin-4-ol

• ChemBase ID: 170906
• Molecular Formular: C15H23NOS
• Molecular Mass: 265.41422
• Monoisotopic Mass: 265.15003536
• SMILES: c1ccc(cc1SC)C1(CCN(CC1)CCC)O
• Canonical SMILES: CCCN1CCC(CC1)(O)c1cccc(c1)SC
• InChI: InChI=1S/C15H23NOS/c1-3-9-16-10-7-15(17,8-11-16)13-5-4-6-14(12-13)18-2/h4-6,12,17H,3,7-11H2,1-2H3
• InChIKey: SSNWMPRWIIBOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(methylsulfanyl)phenyl]-1-propylpiperidin-4-ol
• IUPAC Traditional name: 4-[3-(methylsulfanyl)phenyl]-1-propylpiperidin-4-ol
• Synonyms: 4-[3-(Methylthio)phenyl]-1-propyl-4-piperidinol; 4-Hydroxy-4-(3-methylsulfanylphenyl)-1-propylpiperidine

Database IDs

• CAS Number: 882737-40-8
• PubChem SID: 164226816
• PubChem CID: 29981780

CALCULATED PROPERTIES

• Acid pKa: 13.956011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5434699
• LogD (pH = 7.4): 1.0437359
• Log P: 2.6640184
• Molar Refractivity: 80.2461 cm^3
• Polarizability: 31.375076 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid