1-(3-methyl-1H-indole-2-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 409396
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C19H20N4O3/c1-13-14-5-2-3-6-15(14)21-16(13)17(24)22-11-7-19(8-12-22,18(25)26)23-10-4-9-20-23/h2-6,9-10,21H,7-8,11-12H2,1H3,(H,25,26)
• InChIKey: LLZNDKKNRKYJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1H-indole-2-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-methyl-1H-indole-2-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3-methyl-1H-indol-2-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7438698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.019199241
• LogD (pH = 7.4): -1.5443188
• Log P: 1.640935
• Molar Refractivity: 107.4838 cm^3
• Polarizability: 37.372246 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -2.28
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3