benzyl 3-carbamimidoylpiperidine-1-carboxylate

• ChemBase ID: 802406
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C1CCN(CC1C(=N)N)C(=O)OCc1ccccc1
• Canonical SMILES: NC(=N)C1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H19N3O2/c15-13(16)12-7-4-8-17(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H3,15,16)
• InChIKey: RNXDWJWSELTAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-carbamimidoylpiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-carbamimidoylpiperidine-1-carboxylate
• Synonyms: BENZYL 3-CARBAMIMIDOYLPIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 944902-06-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1627147
• LogD (pH = 7.4): -1.1617482
• Log P: 1.2527317
• Molar Refractivity: 83.1397 cm^3
• Polarizability: 28.095448 Å^3
• Polar Surface Area: 79.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%