4-(2-benzyl-4-chlorophenoxymethyl)piperidine

• ChemBase ID: 20816
• Molecular Formular: C19H22ClNO
• Molecular Mass: 315.83708
• Monoisotopic Mass: 315.13899201
• SMILES: c1(c(OCC2CCNCC2)ccc(c1)Cl)Cc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cc1ccccc1)OCC1CCNCC1
• InChI: InChI=1S/C19H22ClNO/c20-18-6-7-19(22-14-16-8-10-21-11-9-16)17(13-18)12-15-4-2-1-3-5-15/h1-7,13,16,21H,8-12,14H2
• InChIKey: GWBAPTHHRHABQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-benzyl-4-chlorophenoxymethyl)piperidine
• IUPAC Traditional name: 4-(2-benzyl-4-chlorophenoxymethyl)piperidine
• Synonyms: 2-Benzyl-4-chlorophenyl 4-piperidinylmethyl ether

Database IDs

• MDL Number: MFCD08686857
• PubChem SID: 160984123
• PubChem CID: 26191155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3843514
• LogD (pH = 7.4): 1.8451221
• Log P: 4.6157722
• Molar Refractivity: 92.0376 cm^3
• Polarizability: 36.07706 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false