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

• ChemBase ID: 450313
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H20N2O3/c24-20(16-6-7-19-15(12-16)8-9-22-19)23-10-2-5-18(13-23)14-3-1-4-17(11-14)21(25)26/h1,3-4,6-9,11-12,18,22H,2,5,10,13H2,(H,25,26)
• InChIKey: AXTSTQCDROVGKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(1H-indol-5-ylcarbonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Log P: 3.3767262
• Molar Refractivity: 99.9811 cm^3
• Polarizability: 38.75771 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.040965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9065287
• LogD (pH = 7.4): 0.24161991

供应商提供(Chembridge)

• Log P: 2.6
• LOG S: -3.96
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2