2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase ID: 756923
• Molecular Formular: C16H17N3S
• Molecular Mass: 283.39128
• Monoisotopic Mass: 283.11431856
• SMILES: N1(C(c2nccs2)CCCC1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCCCC1c1nccs1
• InChI: InChI=1S/C16H17N3S/c17-11-13-5-1-2-6-14(13)12-19-9-4-3-7-15(19)16-18-8-10-20-16/h1-2,5-6,8,10,15H,3-4,7,9,12H2
• InChIKey: FBPXLYCRASJMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}benzonitrile
• Synonyms: 2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5043976
• LogD (pH = 7.4): 3.2624426
• Log P: 3.2894936
• Molar Refractivity: 81.3576 cm^3
• Polarizability: 31.369226 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -2.86
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3