4-{[(3-chlorophenyl)methoxy]methyl}piperidine

• ChemBase ID: 20747
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: N1CCC(COCc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)COCC1CCNCC1
• InChI: InChI=1S/C13H18ClNO/c14-13-3-1-2-12(8-13)10-16-9-11-4-6-15-7-5-11/h1-3,8,11,15H,4-7,9-10H2
• InChIKey: HWUKMUFRTGVJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-chlorophenyl)methoxy]methyl}piperidine
• IUPAC Traditional name: 4-{[(3-chlorophenyl)methoxy]methyl}piperidine
• Synonyms: 4-{[(3-Chlorobenzyl)oxy]methyl}piperidine

Database IDs

• MDL Number: MFCD08687223
• PubChem SID: 160984054
• PubChem CID: 26190996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6739953
• LogD (pH = 7.4): -0.21324067
• Log P: 2.5574262
• Molar Refractivity: 67.4043 cm^3
• Polarizability: 26.563488 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