4-hydroxy-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid

• ChemBase ID: 413764
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: c1(nc(on1)CCC)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: CCCc1onc(n1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C11H17N3O4/c1-2-3-8-12-10(13-18-8)14-6-4-11(17,5-7-14)9(15)16/h17H,2-7H2,1H3,(H,15,16)
• InChIKey: MZVUHZQMQRRYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4805439
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2801185
• LogD (pH = 7.4): -2.6507065
• Log P: 0.73046076
• Molar Refractivity: 64.566 cm^3
• Polarizability: 23.654247 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.83
• LOG S: 0.04
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4