1-[(thiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid

• ChemBase ID: 115633
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: C(=O)(Nc1sccc1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Nc1cccs1
• InChI: InChI=1S/C11H14N2O3S/c14-10(15)8-3-5-13(6-4-8)11(16)12-9-2-1-7-17-9/h1-2,7-8H,3-6H2,(H,12,16)(H,14,15)
• InChIKey: BVOJWVOISSTHCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(thiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(thiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
• Synonyms: 1-[(2-thienylamino)carbonyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 162106975
• PubChem CID: 52903985

CALCULATED PROPERTIES

• Acid pKa: 4.424418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23521169
• LogD (pH = 7.4): -1.5249481
• Log P: 1.3443114
• Molar Refractivity: 64.0387 cm^3
• Polarizability: 24.11313 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.533

Product Information

• Purity: 95+%