2-{1-[4-(methylsulfanyl)benzoyl]piperidin-2-yl}acetic acid

• ChemBase ID: 286388
• Molecular Formular: C15H19NO3S
• Molecular Mass: 293.38126
• Monoisotopic Mass: 293.10856447
• SMILES: N1(C(=O)c2ccc(SC)cc2)C(CC(=O)O)CCCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCCCC1CC(=O)O
• InChI: InChI=1S/C15H19NO3S/c1-20-13-7-5-11(6-8-13)15(19)16-9-3-2-4-12(16)10-14(17)18/h5-8,12H,2-4,9-10H2,1H3,(H,17,18)
• InChIKey: XZXIWFWNKZFJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(methylsulfanyl)benzoyl]piperidin-2-yl}acetic acid
• IUPAC Traditional name: {1-[4-(methylsulfanyl)benzoyl]piperidin-2-yl}acetic acid
• Synonyms: 2-(1-{[4-(methylsulfanyl)phenyl]carbonyl}piperidin-2-yl)acetic acid

Database IDs

• MDL Number: MFCD18473696
• PubChem SID: 180671919
• PubChem CID: 61009961

CALCULATED PROPERTIES

• Polarizability: 30.732798 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.0568147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0695163
• LogD (pH = 7.4): -0.601028
• Log P: 2.5245845
• Molar Refractivity: 80.2849 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%