N-[(4-cyanophenyl)methyl]-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide

• ChemBase ID: 128119
• Molecular Formular: C30H34N4O
• Molecular Mass: 466.61716
• Monoisotopic Mass: 466.27326173
• SMILES: N#Cc1ccc(cc1)CNC(=O)CCCCCN1CCN(CC1)c1ccccc1c1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)CCCCCN1CCN(CC1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C30H34N4O/c31-23-25-14-16-26(17-15-25)24-32-30(35)13-5-2-8-18-33-19-21-34(22-20-33)29-12-7-6-11-28(29)27-9-3-1-4-10-27/h1,3-4,6-7,9-12,14-17H,2,5,8,13,18-22,24H2,(H,32,35)
• InChIKey: BQEDZLDNNBDKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyanophenyl)methyl]-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide
• IUPAC Traditional name: N-[(4-cyanophenyl)methyl]-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide
• Synonyms: LP-211

Database IDs

• PubChem SID: 162222433
• PubChem CID: 25107716
• Wikipedia Title: LP-211

CALCULATED PROPERTIES

• Acid pKa: 14.812116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4352627
• LogD (pH = 7.4): 4.1384244
• Log P: 5.465732
• Molar Refractivity: 143.467 cm^3
• Polarizability: 56.186947 Å^3
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false