methyl 1-{thieno[3,2-c]pyridin-4-yl}piperidine-4-carboxylate

• ChemBase ID: 285270
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: c1(c2c(scc2)ccn1)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1nccc2c1ccs2
• InChI: InChI=1S/C14H16N2O2S/c1-18-14(17)10-3-7-16(8-4-10)13-11-5-9-19-12(11)2-6-15-13/h2,5-6,9-10H,3-4,7-8H2,1H3
• InChIKey: MVMCJRBPPJABQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{thieno[3,2-c]pyridin-4-yl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{thieno[3,2-c]pyridin-4-yl}piperidine-4-carboxylate
• Synonyms: methyl 1-{thieno[3,2-c]pyridin-4-yl}piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD15486653
• PubChem SID: 180670801
• PubChem CID: 56828260

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3590944
• LogD (pH = 7.4): 2.549978
• Log P: 2.5531042
• Molar Refractivity: 75.1343 cm^3
• Polarizability: 29.664703 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%