2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide

• ChemBase ID: 528132
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NC1CCN(c2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H23F2N3O/c1-14-17(16-5-4-7-19(24)22(16)25-14)13-21(28)26-15-9-11-27(12-10-15)20-8-3-2-6-18(20)23/h2-8,15,25H,9-13H2,1H3,(H,26,28)
• InChIKey: DZCCMSBCKNEAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide
• IUPAC Traditional name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide
• Synonyms: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-4-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2926035
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5293493
• LogD (pH = 7.4): 3.5293806
• Log P: 3.529381
• Molar Refractivity: 106.7031 cm^3
• Polarizability: 40.70652 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.37
• LOG S: -4.87
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4