1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 637383
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: n1c(noc1C(C)C)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1noc(n1)C(C)C)n1cccn1
• InChI: InChI=1S/C14H19N5O3/c1-10(2)11-16-13(17-22-11)18-8-4-14(5-9-18,12(20)21)19-7-3-6-15-19/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,20,21)
• InChIKey: OLFPWWBSYFQXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5801952
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.18040413
• LogD (pH = 7.4): -1.6062686
• Log P: 1.6097473
• Molar Refractivity: 91.2396 cm^3
• Polarizability: 29.378832 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.35
• LOG S: -2.64
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4