4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(5-methylhexan-2-yl)piperidine

• ChemBase ID: 510016
• Molecular Formular: C18H34N4
• Molecular Mass: 306.48936
• Monoisotopic Mass: 306.27834711
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(CC1)C(CCC(C)C)C
• Canonical SMILES: CC(CCC(N1CCC(CC1)n1nnc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C18H34N4/c1-14(2)7-8-15(3)21-11-9-16(10-12-21)22-13-17(19-20-22)18(4,5)6/h13-16H,7-12H2,1-6H3
• InChIKey: FHLLYPKNSTXZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(5-methylhexan-2-yl)piperidine
• IUPAC Traditional name: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-(5-methylhexan-2-yl)piperidine
• Synonyms: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(1,4-dimethylpentyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0064983
• LogD (pH = 7.4): 2.0380309
• Log P: 4.4500046
• Molar Refractivity: 104.5054 cm^3
• Polarizability: 36.372993 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: 3.95
• LOG S: -3.8
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 12