2-(4-benzylpiperidin-1-yl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 192442
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O2/c1-31-21-7-8-24-22(16-21)23-17-29(14-11-25(23)27-24)26(30)18-28-12-9-20(10-13-28)15-19-5-3-2-4-6-19/h2-8,16,20,27H,9-15,17-18H2,1H3
• InChIKey: FEZIEIUVILFKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperidin-1-yl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-benzylpiperidin-1-yl)-1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164248352
• PubChem CID: 1776580

CALCULATED PROPERTIES

• Acid pKa: 15.842874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8273895
• LogD (pH = 7.4): 2.6008356
• Log P: 3.4210722
• Molar Refractivity: 124.5347 cm^3
• Polarizability: 49.13488 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds