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

• ChemBase ID: 205688
• Molecular Formular: C30H28N4O
• Molecular Mass: 460.56952
• Monoisotopic Mass: 460.22631154
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H28N4O/c35-30(31-23-15-17-34(18-16-23)20-21-9-3-1-4-10-21)27-19-25-24-13-7-8-14-26(24)32-29(25)28(33-27)22-11-5-2-6-12-22/h1-14,19,23,32H,15-18,20H2,(H,31,35)
• InChIKey: VYRKVKXYQIKPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261598
• PubChem CID: 5905500

CALCULATED PROPERTIES

• Acid pKa: 12.375637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1789463
• LogD (pH = 7.4): 3.9146135
• Log P: 5.117735
• Molar Refractivity: 139.7463 cm^3
• Polarizability: 57.608074 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds