4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(propan-2-yloxy)carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 689870
• Molecular Formular: C17H27N3O4
• Molecular Mass: 337.41398
• Monoisotopic Mass: 337.20015636
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)OC(C)C)CC1
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C)C
• InChI: InChI=1S/C17H27N3O4/c1-12(2)24-15(23)19-10-7-17(8-11-19,14(21)22)20-9-6-13(18-20)16(3,4)5/h6,9,12H,7-8,10-11H2,1-5H3,(H,21,22)
• InChIKey: IMUZBTNHUSVKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(propan-2-yloxy)carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-(isopropoxycarbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(isopropoxycarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9904087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1442894
• LogD (pH = 7.4): -0.49225304
• Log P: 2.533196
• Molar Refractivity: 99.893 cm^3
• Polarizability: 34.580456 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -3.44
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5