1-(1-ethyl-1H-1,3-benzodiazol-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 31175
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(nc2c(n1CC)cccc2)N1CC(C(=O)O)CCC1
• Canonical SMILES: CCn1c(nc2c1cccc2)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C15H19N3O2/c1-2-18-13-8-4-3-7-12(13)16-15(18)17-9-5-6-11(10-17)14(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,19,20)
• InChIKey: RWVBKGIQRKPSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-1,3-benzodiazol-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-ethyl-1,3-benzodiazol-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(1-Ethyl-1H-benzoimidazol-2-yl)-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08899271
• PubChem SID: 160994482
• PubChem CID: 18524755

CALCULATED PROPERTIES

• Acid pKa: 4.4962735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4756464
• LogD (pH = 7.4): 0.22997357
• Log P: 1.5326478
• Molar Refractivity: 76.7436 cm^3
• Polarizability: 30.206848 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false