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

• ChemBase ID: 115634
• Molecular Formular: C12H16N2O3S
• Molecular Mass: 268.33204
• Monoisotopic Mass: 268.08816338
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)NCc1sccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)NCc1cccs1
• InChI: InChI=1S/C12H16N2O3S/c15-11(16)9-3-5-14(6-4-9)12(17)13-8-10-2-1-7-18-10/h1-2,7,9H,3-6,8H2,(H,13,17)(H,15,16)
• InChIKey: VEACAORLQMQLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(thiophen-2-ylmethyl)carbamoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(thiophen-2-ylmethyl)carbamoyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[(2-thienylmethyl)amino]carbonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11551106
• PubChem SID: 162101472
• PubChem CID: 43173693

CALCULATED PROPERTIES

• Acid pKa: 4.74814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19572155
• LogD (pH = 7.4): -1.5811092
• Log P: 1.0176594
• Molar Refractivity: 67.7171 cm^3
• Polarizability: 25.93821 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.334

Product Information

• Purity: 95+%