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

• ChemBase ID: 206163
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: [nH]1c2c(c3c1cccc3)cc(C(=O)NC1CCN(Cc3ccccc3)CC1)nc2
• Canonical SMILES: O=C(c1ncc2c(c1)c1ccccc1[nH]2)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H24N4O/c29-24(22-14-20-19-8-4-5-9-21(19)27-23(20)15-25-22)26-18-10-12-28(13-11-18)16-17-6-2-1-3-7-17/h1-9,14-15,18,27H,10-13,16H2,(H,26,29)
• InChIKey: QTSUSPBKPTVSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262073
• PubChem CID: 1806987

CALCULATED PROPERTIES

• Acid pKa: 12.415732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14448598
• LogD (pH = 7.4): 1.8797657
• Log P: 3.084659
• Molar Refractivity: 114.9821 cm^3
• Polarizability: 46.527786 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds