[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanol

• ChemBase ID: 242184
• Molecular Formular: C15H23NO2S
• Molecular Mass: 281.41362
• Monoisotopic Mass: 281.14494998
• SMILES: c1(sc(c(c1)CCC)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: CCCc1cc(sc1C)C(=O)N1CCC(CC1)CO
• InChI: InChI=1S/C15H23NO2S/c1-3-4-13-9-14(19-11(13)2)15(18)16-7-5-12(10-17)6-8-16/h9,12,17H,3-8,10H2,1-2H3
• InChIKey: BPYUEYGOXBVNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanol
• Synonyms: [1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanol

Database IDs

• MDL Number: MFCD12890154
• PubChem SID: 164298094
• PubChem CID: 54878236

CALCULATED PROPERTIES

• Acid pKa: 15.467147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0111992
• LogD (pH = 7.4): 3.0111995
• Log P: 3.0111995
• Molar Refractivity: 79.6615 cm^3
• Polarizability: 29.983633 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.114

Product Information

• Purity: 95%