1-[(3,5-dichlorophenyl)(phenyl)methyl]piperazine

• ChemBase ID: 76227
• Molecular Formular: C17H18Cl2N2
• Molecular Mass: 321.24422
• Monoisotopic Mass: 320.08470395
• SMILES: N1(C(c2cc(cc(c2)Cl)Cl)c2ccccc2)CCNCC1
• Canonical SMILES: Clc1cc(Cl)cc(c1)C(c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C17H18Cl2N2/c18-15-10-14(11-16(19)12-15)17(13-4-2-1-3-5-13)21-8-6-20-7-9-21/h1-5,10-12,17,20H,6-9H2
• InChIKey: NKUCMZXLDJSIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dichlorophenyl)(phenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(3,5-dichlorophenyl)(phenyl)methyl]piperazine
• Synonyms: [(3,5-dichlorophenyl)phenylmethyl]piperazine

Database IDs

• MDL Number: MFCD01631961
• PubChem SID: 162041135
• PubChem CID: 5184407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2534117
• LogD (pH = 7.4): 2.5677478
• Log P: 4.3710437
• Molar Refractivity: 89.2485 cm^3
• Polarizability: 35.175426 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true