1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 90942
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: s1cccc1CN1CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C11H15NO2S/c13-11(14)9-3-5-12(6-4-9)8-10-2-1-7-15-10/h1-2,7,9H,3-6,8H2,(H,13,14)
• InChIKey: ZXNYZXNHHNYIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 1-(Thien-2-ylmethyl)piperidine-4-carboxylic acid 97%

Database IDs

• MDL Number: MFCD05169818
• PubChem SID: 162077646
• PubChem CID: 3605814

CALCULATED PROPERTIES

• Acid pKa: 4.417905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85273457
• LogD (pH = 7.4): -0.8299839
• Log P: -0.8272471
• Molar Refractivity: 59.8725 cm^3
• Polarizability: 23.199972 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true