1-methyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine-2-carboxylic acid

• ChemBase ID: 661704
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: n1c(onc1C)c1cnc(N2CC(N(CC2)C)C(=O)O)cc1
• Canonical SMILES: CN1CCN(CC1C(=O)O)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C14H17N5O3/c1-9-16-13(22-17-9)10-3-4-12(15-7-10)19-6-5-18(2)11(8-19)14(20)21/h3-4,7,11H,5-6,8H2,1-2H3,(H,20,21)
• InChIKey: QROGMEXVNDFZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine-2-carboxylic acid
• Synonyms: 1-methyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.247386
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6892869
• LogD (pH = 7.4): -1.4628419
• Log P: -0.69584113
• Molar Refractivity: 90.8653 cm^3
• Polarizability: 30.143013 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.83
• LOG S: -4.19
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3