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

• ChemBase ID: 356627
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-19(2,3)17-7-10-23(21-17)20(18(25)26)8-11-22(12-9-20)14-15-5-4-6-16(24)13-15/h4-7,10,13,24H,8-9,11-12,14H2,1-3H3,(H,25,26)
• InChIKey: CAYIXMNBZLSVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3999648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7546405
• LogD (pH = 7.4): 0.7204575
• Log P: 0.7555619
• Molar Refractivity: 111.4243 cm^3
• Polarizability: 38.818214 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.86
• LOG S: -5.74
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5