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

• ChemBase ID: 248762
• Molecular Formular: C15H25N5O3
• Molecular Mass: 323.3907
• Monoisotopic Mass: 323.19573969
• SMILES: c1(nnn(c1)C1CN(C(=O)OC(C)(C)C)CCC1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCCC(C1)n1nnc(c1)C(=O)N(C)C)OC(C)(C)C
• InChI: InChI=1S/C15H25N5O3/c1-15(2,3)23-14(22)19-8-6-7-11(9-19)20-10-12(16-17-20)13(21)18(4)5/h10-11H,6-9H2,1-5H3
• InChIKey: FGHRQFZIXKSRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304672
• PubChem CID: 71758587

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0884268
• LogD (pH = 7.4): 1.088427
• Log P: 1.088427
• Molar Refractivity: 96.7489 cm^3
• Polarizability: 32.460835 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.548

Product Information

• Purity: 95%