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

• ChemBase ID: 580162
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C/C(=C/c2ccccc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-16(12-18-6-4-3-5-7-18)14-22-10-8-20(9-11-22,19(24)25)23-15-17(2)13-21-23/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,24,25)/b16-12+
• InChIKey: BTEIBWLVODHZBK-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4731045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4921206
• LogD (pH = 7.4): 0.48476678
• Log P: 0.49413475
• Molar Refractivity: 110.7913 cm^3
• Polarizability: 38.04922 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -6.84
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5