N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase ID: 221052
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)N1CCC(Cc3ccccc3)CC1)C2
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H30N4O2/c31-25(29-13-10-20(11-14-29)16-19-6-2-1-3-7-19)17-27-26(32)30-15-12-22-21-8-4-5-9-23(21)28-24(22)18-30/h1-9,20,28H,10-18H2,(H,27,32)
• InChIKey: YGNLFJZTOHWXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC Traditional name: N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

Database IDs

• PubChem SID: 164276962
• PubChem CID: 42507177

CALCULATED PROPERTIES

• Acid pKa: 14.897082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9244697
• LogD (pH = 7.4): 2.9244697
• Log P: 2.9244697
• Molar Refractivity: 125.8057 cm^3
• Polarizability: 49.250534 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds