4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 573218
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)N2CCCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)N1CCCC1)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H28N4O3/c1-17(2,3)14-6-11-22(19-14)18(15(23)24)7-12-21(13-8-18)16(25)20-9-4-5-10-20/h6,11H,4-5,7-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: MYLKOWUNJMPYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyrrolidin-1-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.04706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32849783
• LogD (pH = 7.4): -1.331163
• Log P: 1.6665325
• Molar Refractivity: 105.1131 cm^3
• Polarizability: 36.123184 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.85
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3