4-(4-methyl-1H-pyrazol-1-yl)-1-[(2E)-3-phenylprop-2-enoyl]piperidine-4-carboxylic acid

• ChemBase ID: 615228
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)/C=C/c2ccccc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)/C=C/c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O3/c1-15-13-20-22(14-15)19(18(24)25)9-11-21(12-10-19)17(23)8-7-16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,24,25)/b8-7+
• InChIKey: NSKSGGCCFGGNNL-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(2E)-3-phenylprop-2-enoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-methylpyrazol-1-yl)-1-[(2E)-3-phenylprop-2-enoyl]piperidine-4-carboxylic acid
• Synonyms: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(2E)-3-phenylprop-2-enoyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7174904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4417662
• LogD (pH = 7.4): -1.068773
• Log P: 2.125235
• Molar Refractivity: 106.2655 cm^3
• Polarizability: 35.89893 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.68
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4