3-{2-[2-chloro-4-(2-phenylpropan-2-yl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46248
• Molecular Formular: C22H29Cl2NO
• Molecular Mass: 394.37776
• Monoisotopic Mass: 393.16261991
• SMILES: c1(C(c2ccccc2)(C)C)cc(c(cc1)OCCC1CNCCC1)Cl.Cl
• Canonical SMILES: Clc1cc(ccc1OCCC1CCCNC1)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C22H28ClNO.ClH/c1-22(2,18-8-4-3-5-9-18)19-10-11-21(20(23)15-19)25-14-12-17-7-6-13-24-16-17;/h3-5,8-11,15,17,24H,6-7,12-14,16H2,1-2H3;1H
• InChIKey: XMORXAYCBCBSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-chloro-4-(2-phenylpropan-2-yl)phenoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{2-[2-chloro-4-(2-phenylpropan-2-yl)phenoxy]ethyl}piperidine hydrochloride
• Synonyms: 2-Chloro-4-(1-methyl-1-phenylethyl)phenyl 2-(3-piperidinyl)ethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560135
• PubChem SID: 162051011
• PubChem CID: 56829752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.413085
• LogD (pH = 7.4): 2.789135
• Log P: 5.647407
• Molar Refractivity: 116.1567 cm^3
• Polarizability: 41.635406 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false