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

• ChemBase ID: 346255
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(CC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccc(c1)C(=O)C)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-16(26)18-7-5-6-17(14-18)15-24-12-9-22(10-13-24,20(27)28)25-11-8-19(23-25)21(2,3)4/h5-8,11,14H,9-10,12-13,15H2,1-4H3,(H,27,28)
• InChIKey: FPIYXHDKKMBHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4374864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62281626
• LogD (pH = 7.4): 0.52877986
• Log P: 0.6218591
• Molar Refractivity: 119.8462 cm^3
• Polarizability: 41.945976 Å^3
• Polar Surface Area: 75.43 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: 3.04
• LOG S: -6.66
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6