4-[2-chloro-4-(2-phenylpropan-2-yl)phenoxy]piperidine hydrochloride

• ChemBase ID: 47022
• Molecular Formular: C20H25Cl2NO
• Molecular Mass: 366.3246
• Monoisotopic Mass: 365.13131979
• SMILES: c1(C(c2ccccc2)(C)C)cc(c(OC2CCNCC2)cc1)Cl.Cl
• Canonical SMILES: Clc1cc(ccc1OC1CCNCC1)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C20H24ClNO.ClH/c1-20(2,15-6-4-3-5-7-15)16-8-9-19(18(21)14-16)23-17-10-12-22-13-11-17;/h3-9,14,17,22H,10-13H2,1-2H3;1H
• InChIKey: BWGDSFSSUXURMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-chloro-4-(2-phenylpropan-2-yl)phenoxy]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-chloro-4-(2-phenylpropan-2-yl)phenoxy]piperidine hydrochloride
• Synonyms: 4-[2-Chloro-4-(1-methyl-1-phenylethyl)phenoxy]-piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560909
• PubChem SID: 162051785
• PubChem CID: 53410007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.534839
• LogD (pH = 7.4): 2.3791583
• Log P: 4.7422376
• Molar Refractivity: 106.7377 cm^3
• Polarizability: 37.945095 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