3-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 862964
• Molecular Formular: C22H21FN2O3
• Molecular Mass: 380.4121432
• Monoisotopic Mass: 380.15362076
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H21FN2O3/c1-13-18-11-17(23)7-8-19(18)24-20(13)21(26)25-9-3-6-16(12-25)14-4-2-5-15(10-14)22(27)28/h2,4-5,7-8,10-11,16,24H,3,6,9,12H2,1H3,(H,27,28)
• InChIKey: IHWLAMSPYFUFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4826531
• LogD (pH = 7.4): 0.8177441
• Log P: 3.9528506
• Molar Refractivity: 105.1162 cm^3
• Polarizability: 40.184566 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.82
• LOG S: -4.38
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3