3-(thiophene-2-carbonyl)piperidine hydrochloride

• ChemBase ID: 143876
• Molecular Formular: C10H14ClNOS
• Molecular Mass: 231.74226
• Monoisotopic Mass: 231.04846275
• SMILES: c1cc(sc1)C(=O)C1CCCNC1.Cl
• Canonical SMILES: O=C(c1cccs1)C1CCCNC1.Cl
• InChI: InChI=1S/C10H13NOS.ClH/c12-10(9-4-2-6-13-9)8-3-1-5-11-7-8;/h2,4,6,8,11H,1,3,5,7H2;1H
• InChIKey: RKLBRCSQKBOMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophene-2-carbonyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(thiophene-2-carbonyl)piperidine hydrochloride
• Synonyms: Piperidin-3-yl(2-thienyl)methanone hydrochloride

Database IDs

• MDL Number: MFCD11841238
• PubChem SID: 162238093
• PubChem CID: 45595281

CALCULATED PROPERTIES

• Acid pKa: 15.400721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4426888
• LogD (pH = 7.4): -0.22805811
• Log P: 1.7032601
• Molar Refractivity: 53.6283 cm^3
• Polarizability: 20.895498 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H14ClNOS

DETAILS

Sigma Aldrich - CBR00781

Other Notes
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Legal Information
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