1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidine-3-carbonitrile

• ChemBase ID: 620973
• Molecular Formular: C16H16FN3S
• Molecular Mass: 301.3817432
• Monoisotopic Mass: 301.10489675
• SMILES: n1c(csc1CN1CC(C#N)CCC1)c1ccc(cc1)F
• Canonical SMILES: N#CC1CCCN(C1)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C16H16FN3S/c17-14-5-3-13(4-6-14)15-11-21-16(19-15)10-20-7-1-2-12(8-18)9-20/h3-6,11-12H,1-2,7,9-10H2
• InChIKey: YIOJLTDFXSNPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidine-3-carbonitrile
• IUPAC Traditional name: 1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidine-3-carbonitrile
• Synonyms: 1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7767346
• LogD (pH = 7.4): 3.103097
• Log P: 3.1093464
• Molar Refractivity: 81.3239 cm^3
• Polarizability: 32.226925 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: 3.08
• LOG S: -3.29
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3