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

• ChemBase ID: 256863
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)NCc1occc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C12H16N2O4/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: FVBILPVBFANLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10012236
• PubChem SID: 164312773
• PubChem CID: 28513009

CALCULATED PROPERTIES

• Acid pKa: 4.463605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9081849
• LogD (pH = 7.4): -2.6731508
• Log P: 0.16502474
• Molar Refractivity: 63.2181 cm^3
• Polarizability: 24.165674 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.128

Product Information

• Purity: 95%