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

• ChemBase ID: 206299
• Molecular Formular: C30H27FN4O
• Molecular Mass: 478.5599832
• Monoisotopic Mass: 478.21688972
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H27FN4O/c31-22-12-10-21(11-13-22)28-29-25(24-8-4-5-9-26(24)33-29)18-27(34-28)30(36)32-23-14-16-35(17-15-23)19-20-6-2-1-3-7-20/h1-13,18,23,33H,14-17,19H2,(H,32,36)
• InChIKey: WTYXCNCOYGIRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262209
• PubChem CID: 5899551

CALCULATED PROPERTIES

• Acid pKa: 12.393115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3215897
• LogD (pH = 7.4): 4.057241
• Log P: 5.260437
• Molar Refractivity: 139.9627 cm^3
• Polarizability: 57.134594 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