N-(1-benzylpiperidin-4-yl)-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 205427
• Molecular Formular: C25H26N4O
• Molecular Mass: 398.50014
• Monoisotopic Mass: 398.21066147
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)NC1CCN(Cc3ccccc3)CC1)c2)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O/c1-17-24-21(20-9-5-6-10-22(20)28-24)15-23(26-17)25(30)27-19-11-13-29(14-12-19)16-18-7-3-2-4-8-18/h2-10,15,19,28H,11-14,16H2,1H3,(H,27,30)
• InChIKey: JHZKRGSMNZNQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164261337
• PubChem CID: 5575851

CALCULATED PROPERTIES

• Molar Refractivity: 119.5736 cm^3
• Polarizability: 48.292805 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.917401
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27337298
• LogD (pH = 7.4): 2.0079985
• Log P: 3.2160294

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds