1-[(3,4-dichlorophenyl)(phenyl)methyl]piperazine dihydrochloride

• ChemBase ID: 76228
• Molecular Formular: C17H20Cl4N2
• Molecular Mass: 394.1661
• Monoisotopic Mass: 392.03805937
• SMILES: N1(C(c2cc(c(cc2)Cl)Cl)c2ccccc2)CCNCC1.Cl.Cl
• Canonical SMILES: Clc1ccc(cc1Cl)C(c1ccccc1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C17H18Cl2N2.2ClH/c18-15-7-6-14(12-16(15)19)17(13-4-2-1-3-5-13)21-10-8-20-9-11-21;;/h1-7,12,17,20H,8-11H2;2*1H
• InChIKey: CGYMCHPXJXODCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)(phenyl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)(phenyl)methyl]piperazine dihydrochloride
• Synonyms: [(3,4-dichlorophenyl)phenylmethyl]piperazine dihydrochloride

Database IDs

• MDL Number: MFCD08445579
• PubChem SID: 162041136
• PubChem CID: 17998862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2535676
• LogD (pH = 7.4): 2.5678463
• Log P: 4.3710437
• Molar Refractivity: 89.2485 cm^3
• Polarizability: 35.20369 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true