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

• ChemBase ID: 443313
• Molecular Formular: C12H17N5S
• Molecular Mass: 263.36188
• Monoisotopic Mass: 263.12046657
• SMILES: c1(n(cnn1)C)C1CCN(Cc2ncsc2)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1cscn1
• InChI: InChI=1S/C12H17N5S/c1-16-8-14-15-12(16)10-2-4-17(5-3-10)6-11-7-18-9-13-11/h7-10H,2-6H2,1H3
• InChIKey: CSZGBLZLUJTDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2896748
• LogD (pH = 7.4): 0.05490067
• Log P: 0.19242854
• Molar Refractivity: 73.5915 cm^3
• Polarizability: 27.183382 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.36
• LOG S: -1.12
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3