1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carbonitrile

• ChemBase ID: 581744
• Molecular Formular: C16H17N3S
• Molecular Mass: 283.39128
• Monoisotopic Mass: 283.11431856
• SMILES: c1(ncc(s1)CN1CC(C#N)CCC1)c1ccccc1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C16H17N3S/c17-9-13-5-4-8-19(11-13)12-15-10-18-16(20-15)14-6-2-1-3-7-14/h1-3,6-7,10,13H,4-5,8,11-12H2
• InChIKey: LEWKEKPRGREALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carbonitrile
• IUPAC Traditional name: 1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carbonitrile
• Synonyms: 1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1396942
• LogD (pH = 7.4): 2.9831352
• Log P: 3.017612
• Molar Refractivity: 91.902 cm^3
• Polarizability: 31.912521 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: 2.7
• LOG S: -2.83
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3