3-(2-fluorophenoxymethyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 345575
• Molecular Formular: C21H22FN3O3
• Molecular Mass: 383.4160832
• Monoisotopic Mass: 383.1645198
• SMILES: C(=O)(N1CC(COc2c(F)cccc2)CCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C21H22FN3O3/c22-17-5-1-2-6-19(17)28-13-14-4-3-9-25(12-14)21(27)23-16-7-8-18-15(10-16)11-20(26)24-18/h1-2,5-8,10,14H,3-4,9,11-13H2,(H,23,27)(H,24,26)
• InChIKey: MJDDTIRKCWAFRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxymethyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(2-fluorophenoxymethyl)-N-(2-oxo-1,3-dihydroindol-5-yl)piperidine-1-carboxamide
• Synonyms: 3-[(2-fluorophenoxy)methyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.68

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.975786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7206378
• LogD (pH = 7.4): 2.7206366
• Log P: 2.7206378
• Molar Refractivity: 105.8378 cm^3
• Polarizability: 38.937073 Å^3
• Polar Surface Area: 70.67 Å^2