4-[4-(2-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine

• ChemBase ID: 705175
• Molecular Formular: C17H18ClN5S
• Molecular Mass: 359.87632
• Monoisotopic Mass: 359.09714428
• SMILES: c1(nnn(c1)C1CCN(Cc2nccs2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1nnn(c1)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C17H18ClN5S/c18-15-4-2-1-3-14(15)16-11-23(21-20-16)13-5-8-22(9-6-13)12-17-19-7-10-24-17/h1-4,7,10-11,13H,5-6,8-9,12H2
• InChIKey: ASLJMANHQHMIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)-1,2,3-triazol-1-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• Synonyms: 4-[4-(2-chlorophenyl)-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): 1.3989437
• LogD (pH = 7.4): 2.9117806
• Log P: 3.1405888
• Molar Refractivity: 107.4865 cm^3
• Polarizability: 38.226116 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: 2.26
• LOG S: -2.74
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4