N3-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 739900
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1CN(C(=O)N)CCC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C23H25FN4O2/c1-14-18-11-15(12-26-22(29)16-5-4-10-28(13-16)23(25)30)8-9-20(18)27-21(14)17-6-2-3-7-19(17)24/h2-3,6-9,11,16,27H,4-5,10,12-13H2,1H3,(H2,25,30)(H,26,29)
• InChIKey: ZQXNHYOJRNNGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.937327
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7758546
• LogD (pH = 7.4): 2.7758548
• Log P: 2.7758548
• Molar Refractivity: 113.8532 cm^3
• Polarizability: 45.437027 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.63
• LOG S: -4.84
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4