4-(4-chloro-2-cyclohexylphenoxymethyl)piperidine

• ChemBase ID: 20814
• Molecular Formular: C18H26ClNO
• Molecular Mass: 307.85814
• Monoisotopic Mass: 307.17029214
• SMILES: c1(c(OCC2CCNCC2)ccc(c1)Cl)C1CCCCC1
• Canonical SMILES: Clc1ccc(c(c1)C1CCCCC1)OCC1CCNCC1
• InChI: InChI=1S/C18H26ClNO/c19-16-6-7-18(21-13-14-8-10-20-11-9-14)17(12-16)15-4-2-1-3-5-15/h6-7,12,14-15,20H,1-5,8-11,13H2
• InChIKey: WRQHLQFLLRGQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-2-cyclohexylphenoxymethyl)piperidine
• IUPAC Traditional name: 4-(4-chloro-2-cyclohexylphenoxymethyl)piperidine
• Synonyms: 4-[(4-Chloro-2-cyclohexylphenoxy)methyl]piperidine

Database IDs

• MDL Number: MFCD08687249
• PubChem SID: 160984121
• PubChem CID: 26191150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4075465
• LogD (pH = 7.4): 1.8683174
• Log P: 4.6389675
• Molar Refractivity: 88.492 cm^3
• Polarizability: 34.951763 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false