1-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperidine-4-carboxamide

• ChemBase ID: 187983
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H24N4O2/c20-19(25)13-5-8-22(9-6-13)12-18(24)23-10-7-17-15(11-23)14-3-1-2-4-16(14)21-17/h1-4,13,21H,5-12H2,(H2,20,25)
• InChIKey: ZDOCUQFRNAKBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 164243893
• PubChem CID: 933647

CALCULATED PROPERTIES

• Acid pKa: 15.425598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.147818
• LogD (pH = 7.4): -0.41702852
• Log P: 0.1291536
• Molar Refractivity: 96.889 cm^3
• Polarizability: 38.268494 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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