3-[2-(2-methylphenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 485075
• Molecular Formular: C17H22N2S
• Molecular Mass: 286.43498
• Monoisotopic Mass: 286.15036971
• SMILES: c1(N2CC(CCc3c(C)cccc3)CCC2)nccs1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)c1nccs1
• InChI: InChI=1S/C17H22N2S/c1-14-5-2-3-7-16(14)9-8-15-6-4-11-19(13-15)17-18-10-12-20-17/h2-3,5,7,10,12,15H,4,6,8-9,11,13H2,1H3
• InChIKey: RUVZNZHPTGRQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methylphenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 3-[2-(2-methylphenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine
• Synonyms: 3-[2-(2-methylphenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.174241
• LogD (pH = 7.4): 5.1760116
• Log P: 5.176034
• Molar Refractivity: 86.1201 cm^3
• Polarizability: 32.680923 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 4.24
• LOG S: -4.91
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4