4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-pentylpiperidine

• ChemBase ID: 675221
• Molecular Formular: C16H30N4
• Molecular Mass: 278.4362
• Monoisotopic Mass: 278.24704698
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(CC1)CCCCC
• Canonical SMILES: CCCCCN1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C16H30N4/c1-5-6-7-10-19-11-8-14(9-12-19)20-13-15(17-18-20)16(2,3)4/h13-14H,5-12H2,1-4H3
• InChIKey: AQSXWHOTRDVKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-pentylpiperidine
• IUPAC Traditional name: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-pentylpiperidine
• Synonyms: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-pentylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35039175
• LogD (pH = 7.4): 1.6003875
• Log P: 3.7464104
• Molar Refractivity: 95.538 cm^3
• Polarizability: 32.684597 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.24
• LOG S: -2.99
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6