1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine

• ChemBase ID: 128289
• Molecular Formular: C18H24N2S
• Molecular Mass: 300.46156
• Monoisotopic Mass: 300.16601978
• SMILES: S=C=Nc1cccc(c1)C1(N2CCCCC2)CCCCC1
• Canonical SMILES: S=C=Nc1cccc(c1)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C18H24N2S/c21-15-19-17-9-7-8-16(14-17)18(10-3-1-4-11-18)20-12-5-2-6-13-20/h7-9,14H,1-6,10-13H2
• InChIKey: FGSGBQAQSPSRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine
• IUPAC Traditional name: metaphit
• Synonyms: Metaphit

Database IDs

• PubChem SID: 162222597
• PubChem CID: 114745
• CHEMBL: 41541
• Chemspider ID: 102730
• Wikipedia Title: Metaphit

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0830927
• LogD (pH = 7.4): 3.2077022
• Log P: 5.5098734
• Molar Refractivity: 94.7094 cm^3
• Polarizability: 36.40413 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false