1-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidine-3-carboxylic acid

• ChemBase ID: 279262
• Molecular Formular: C14H18N2O3S
• Molecular Mass: 294.36932
• Monoisotopic Mass: 294.10381345
• SMILES: C(=O)(N1Cc2c(scc2)CC1)N1CC(C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C14H18N2O3S/c17-13(18)11-2-1-5-15(9-11)14(19)16-6-3-12-10(8-16)4-7-20-12/h4,7,11H,1-3,5-6,8-9H2,(H,17,18)
• InChIKey: JXYLDVDKOKIPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidine-3-carboxylic acid
• Synonyms: 1-({4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}carbonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13651002
• PubChem SID: 164335172
• PubChem CID: 43318352

CALCULATED PROPERTIES

• Acid pKa: 4.6848865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56099933
• LogD (pH = 7.4): -1.2168629
• Log P: 1.4371315
• Molar Refractivity: 75.8798 cm^3
• Polarizability: 28.877102 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.281

Product Information

• Purity: 95%