1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine

• ChemBase ID: 126062
• Molecular Formular: C19H25NS
• Molecular Mass: 299.4735
• Monoisotopic Mass: 299.17077081
• SMILES: s1c2ccccc2cc1C1(N2CCCCC2)CCCCC1
• Canonical SMILES: C1CCN(CC1)C1(CCCCC1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2
• InChIKey: RGSVXQJPSWZXOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine
• IUPAC Traditional name: BTCP
• Synonyms: Benocyclidine

Database IDs

• CAS Number: 112726-66-6
• PubChem SID: 162220403
• PubChem CID: 123692
• CHEMBL: 279556
• Chemspider ID: 110266
• Wikipedia Title: Benocyclidine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0065646
• LogD (pH = 7.4): 2.4892576
• Log P: 5.4965124
• Molar Refractivity: 90.7707 cm^3
• Polarizability: 36.896618 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false