3-[6-(morpholine-4-carbonyl)pyrazin-2-yl]benzoic acid

• ChemBase ID: 400052
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: c1(C(=O)N2CCOCC2)nc(c2cc(C(=O)O)ccc2)cnc1
• Canonical SMILES: O=C(c1cncc(n1)c1cccc(c1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C16H15N3O4/c20-15(19-4-6-23-7-5-19)14-10-17-9-13(18-14)11-2-1-3-12(8-11)16(21)22/h1-3,8-10H,4-7H2,(H,21,22)
• InChIKey: CVPNJVQJJBDUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(morpholine-4-carbonyl)pyrazin-2-yl]benzoic acid
• IUPAC Traditional name: 3-[6-(morpholine-4-carbonyl)pyrazin-2-yl]benzoic acid
• Synonyms: 3-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9494998
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8641277
• LogD (pH = 7.4): -2.4934175
• Log P: 0.69390184
• Molar Refractivity: 81.3389 cm^3
• Polarizability: 32.007305 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -3.04
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 3