4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(1,3-thiazol-2-ylmethyl)piperidine

• ChemBase ID: 547340
• Molecular Formular: C15H23N5S
• Molecular Mass: 305.44162
• Monoisotopic Mass: 305.16741676
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)Cc1nccs1)(C)C
• InChI: InChI=1S/C15H23N5S/c1-15(2,3)13-10-20(18-17-13)12-4-7-19(8-5-12)11-14-16-6-9-21-14/h6,9-10,12H,4-5,7-8,11H2,1-3H3
• InChIKey: ZFRUSQMSUUBKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8555846
• LogD (pH = 7.4): 2.2670197
• Log P: 2.434375
• Molar Refractivity: 96.2114 cm^3
• Polarizability: 32.691555 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -1.69
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4