2-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-3-methyl-1H-indole

• ChemBase ID: 356731
• Molecular Formular: C24H27FN2O2
• Molecular Mass: 394.4817832
• Monoisotopic Mass: 394.20565633
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C24H27FN2O2/c1-16-20-14-19(29-2)11-12-22(20)26-23(16)24(28)27-13-5-6-17(15-27)9-10-18-7-3-4-8-21(18)25/h3-4,7-8,11-12,14,17,26H,5-6,9-10,13,15H2,1-2H3
• InChIKey: UMZPXFZPESTDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-3-methyl-1H-indole
• IUPAC Traditional name: 2-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-3-methyl-1H-indole
• Synonyms: 2-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-5-methoxy-3-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.793243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0267334
• LogD (pH = 7.4): 5.0267334
• Log P: 5.026734
• Molar Refractivity: 113.5252 cm^3
• Polarizability: 43.98181 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.89
• LOG S: -5.4
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5