2-(piperidin-1-ylmethyl)cyclohexan-1-one

• ChemBase ID: 128986
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: O=C1C(CCCC1)CN1CCCCC1
• Canonical SMILES: O=C1CCCCC1CN1CCCCC1
• InChI: InChI=1S/C12H21NO/c14-12-7-3-2-6-11(12)10-13-8-4-1-5-9-13/h11H,1-10H2
• InChIKey: PRFPQYGTPKDLHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-ylmethyl)cyclohexan-1-one
• IUPAC Traditional name: pimeclone
• Synonyms: Pimeclone

Database IDs

• CAS Number: 534-84-9
• PubChem SID: 162223288
• PubChem CID: 197861
• Chemspider ID: 171258
• Unique Ingredient Identifier: F0PVL84ZWR
• Wikipedia Title: Pimeclone

CALCULATED PROPERTIES

• Acid pKa: 19.10076
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0459887
• LogD (pH = 7.4): 0.3186779
• Log P: 2.3095222
• Molar Refractivity: 58.4654 cm^3
• Polarizability: 22.976246 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Rx-only