2-chloro-1-[4-(diphenylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251180
• Molecular Formular: C19H21ClN2O
• Molecular Mass: 328.83584
• Monoisotopic Mass: 328.13424098
• SMILES: N1(C(=O)CCl)CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H21ClN2O/c20-15-18(23)21-11-13-22(14-12-21)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,19H,11-15H2
• InChIKey: LJSDPVAMDBJJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(diphenylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(diphenylmethyl)piperazin-1-yl]ethanone
• Synonyms: 1-benzhydryl-4-(chloroacetyl)piperazine

Database IDs

• MDL Number: MFCD01348976
• PubChem SID: 164307090
• PubChem CID: 357002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.219415
• LogD (pH = 7.4): 3.2521594
• Log P: 3.3102405
• Molar Refractivity: 93.958 cm^3
• Polarizability: 36.631786 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.431

Product Information

• Purity: 95%