4-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 738599
• Molecular Formular: C11H15N3O4
• Molecular Mass: 253.2545
• Monoisotopic Mass: 253.10625598
• SMILES: c1(N2CCC(C(=O)O)(CC2)O)c(nccn1)OC
• Canonical SMILES: COc1nccnc1N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C11H15N3O4/c1-18-9-8(12-4-5-13-9)14-6-2-11(17,3-7-14)10(15)16/h4-5,17H,2-3,6-7H2,1H3,(H,15,16)
• InChIKey: DOWPSOABXYVMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1550555
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.6294408
• LogD (pH = 7.4): -3.7535844
• Log P: -0.46939975
• Molar Refractivity: 63.1117 cm^3
• Polarizability: 23.795895 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.1
• LOG S: -0.74
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 3