tert-butyl 3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carboxylate

• ChemBase ID: 69258
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)OC(C)(C)C
• InChI: InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-6-7-12(11-20)15-18-13-8-4-5-9-14(13)19-15/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,19)
• InChIKey: NQJXCURWALTMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carboxylate
• Synonyms: 2-(N-Boc-piperidin-3-yl)-1H-benzoimidazole

Database IDs

• CAS Number: 1229000-10-5
• MDL Number: MFCD17214278
• PubChem SID: 162034985
• PubChem CID: 53217052

CALCULATED PROPERTIES

• Acid pKa: 11.727498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7266784
• LogD (pH = 7.4): 2.9220004
• Log P: 2.9252472
• Molar Refractivity: 84.6819 cm^3
• Polarizability: 34.23157 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%