2-chloro-1-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 240539
• Molecular Formular: C16H24Cl2N2O
• Molecular Mass: 331.28056
• Monoisotopic Mass: 330.12656876
• SMILES: N1(C(=O)CCl)CCN(Cc2ccc(cc2)C(C)C)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccc(cc1)C(C)C.Cl
• InChI: InChI=1S/C16H23ClN2O.ClH/c1-13(2)15-5-3-14(4-6-15)12-18-7-9-19(10-8-18)16(20)11-17;/h3-6,13H,7-12H2,1-2H3;1H
• InChIKey: ZNHIYPJBWBEZHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-{4-[(4-isopropylphenyl)methyl]piperazin-1-yl}ethanone hydrochloride
• Synonyms: 2-chloro-1-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22392164
• PubChem SID: 164296449
• PubChem CID: 71756576

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8143262
• LogD (pH = 7.4): 2.7289827
• Log P: 2.7710094
• Molar Refractivity: 83.866 cm^3
• Polarizability: 32.484528 Å^3
• Polar Surface Area: 23.55 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.51

Product Information

• Purity: 95%