3-{1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}piperidine

• ChemBase ID: 725987
• Molecular Formular: C15H23N5S
• Molecular Mass: 305.44162
• Monoisotopic Mass: 305.16741676
• SMILES: n1nc(cn1Cc1nc(cs1)C(C)(C)C)C1CNCCC1
• Canonical SMILES: CC(c1csc(n1)Cn1nnc(c1)C1CCCNC1)(C)C
• InChI: InChI=1S/C15H23N5S/c1-15(2,3)13-10-21-14(17-13)9-20-8-12(18-19-20)11-5-4-6-16-7-11/h8,10-11,16H,4-7,9H2,1-3H3
• InChIKey: QGIUZIAGFAGCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}piperidine
• IUPAC Traditional name: 3-{1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,3-triazol-4-yl}piperidine
• Synonyms: 3-{1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3924831
• LogD (pH = 7.4): 0.5953929
• Log P: 2.7984245
• Molar Refractivity: 95.6294 cm^3
• Polarizability: 32.606922 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -2.69
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4