tert-butyl 4-[4-(ethylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate

• ChemBase ID: 248751
• Molecular Formular: C15H25N5O3
• Molecular Mass: 323.3907
• Monoisotopic Mass: 323.19573969
• SMILES: c1(nnn(c1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25N5O3/c1-5-16-13(21)12-10-20(18-17-12)11-6-8-19(9-7-11)14(22)23-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,21)
• InChIKey: GYWFKICOOMRZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(ethylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(ethylcarbamoyl)-1,2,3-triazol-1-yl]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[4-(ethylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate

Database IDs

• PubChem SID: 164304661
• PubChem CID: 71758577

CALCULATED PROPERTIES

• Acid pKa: 11.728965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76415557
• LogD (pH = 7.4): 0.76413786
• Log P: 0.7641559
• Molar Refractivity: 96.8216 cm^3
• Polarizability: 32.460968 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.793

Product Information

• Purity: 95%