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

• ChemBase ID: 865796
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(CC1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-16-14-21-23(15-16)20(19(24)25)9-12-22(13-10-20)11-3-4-17-5-7-18(26-2)8-6-17/h3-8,14-15H,9-13H2,1-2H3,(H,24,25)/b4-3+
• InChIKey: YLENMWLGEBCRQH-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.407561
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.092669085
• LogD (pH = 7.4): 0.07095979
• Log P: 0.09395956
• Molar Refractivity: 112.9725 cm^3
• Polarizability: 38.725075 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -6.45
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6