1-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 117662
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H17N3O2/c18-14(19)10-5-7-17(8-6-10)9-13-15-11-3-1-2-4-12(11)16-13/h1-4,10H,5-9H2,(H,15,16)(H,18,19)
• InChIKey: TWTNYIPWRNJLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 1-(1H-benzimidazol-2-ylmethyl)piperidine-4-carboxylic acid dihydrochloride

Database IDs

• PubChem SID: 162107185
• PubChem CID: 17325507

CALCULATED PROPERTIES

• Acid pKa: 3.8909488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.330093
• LogD (pH = 7.4): -1.4839951
• Log P: -1.3300592
• Molar Refractivity: 71.2201 cm^3
• Polarizability: 28.838991 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.353

Product Information

• Purity: 95+%
• Salt Data: 2 HCl