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

• ChemBase ID: 493007
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C20H27N3O3/c1-15(2)18-8-11-23(21-18)20(19(24)25)9-12-22(13-10-20)14-16-4-6-17(26-3)7-5-16/h4-8,11,15H,9-10,12-14H2,1-3H3,(H,24,25)
• InChIKey: PBUPBAAGIQNBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-isopropylpyrazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-(4-methoxybenzyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4873092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34314921
• LogD (pH = 7.4): 0.32860988
• Log P: 0.34507313
• Molar Refractivity: 111.4056 cm^3
• Polarizability: 38.889637 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: 3.16
• LOG S: -6.58
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6