N-[5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(morpholin-4-yl)benzamide

• ChemBase ID: 125915
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: C1COCCN1c1ccc(cc1)C(=O)NC1CCc2c(C1)c(ccc2C)N1CCN(C)CC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(c2c1CC(CC2)NC(=O)c1ccc(cc1)N1CCOCC1)C
• InChI: InChI=1S/C27H36N4O2/c1-20-3-10-26(31-13-11-29(2)12-14-31)25-19-22(6-9-24(20)25)28-27(32)21-4-7-23(8-5-21)30-15-17-33-18-16-30/h3-5,7-8,10,22H,6,9,11-19H2,1-2H3,(H,28,32)
• InChIKey: IHDRUIHIJWCTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-[5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(morpholin-4-yl)benzamide
• Synonyms: AR-A000002

Database IDs

• PubChem SID: 162220259
• PubChem CID: 9846516; 9828909
• Chemspider ID: 8022230
• Wikipedia Title: AR-A000002

CALCULATED PROPERTIES

• Acid pKa: 15.779139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6810038
• LogD (pH = 7.4): 3.4129817
• Log P: 3.963049
• Molar Refractivity: 136.0045 cm^3
• Polarizability: 50.76685 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true