4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 545709
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(Cc2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C22H31N3O3/c1-5-28-18-9-7-6-8-17(18)16-24-14-11-22(12-15-24,20(26)27)25-13-10-19(23-25)21(2,3)4/h6-10,13H,5,11-12,14-16H2,1-4H3,(H,26,27)
• InChIKey: HYIMDSXATCPUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(2-ethoxybenzyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3686774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2569952
• LogD (pH = 7.4): 1.2325878
• Log P: 1.2580725
• Molar Refractivity: 120.6552 cm^3
• Polarizability: 42.569767 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -7.53
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7