5-[2-(morpholin-3-yl)acetamido]pyridine-3-carboxylic acid

• ChemBase ID: 332949
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: c1(C(=O)O)cc(NC(=O)CC2NCCOC2)cnc1
• Canonical SMILES: O=C(Nc1cncc(c1)C(=O)O)CC1COCCN1
• InChI: InChI=1S/C12H15N3O4/c16-11(4-10-7-19-2-1-14-10)15-9-3-8(12(17)18)5-13-6-9/h3,5-6,10,14H,1-2,4,7H2,(H,15,16)(H,17,18)
• InChIKey: XIUXDBBBYAPRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(morpholin-3-yl)acetamido]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[2-(morpholin-3-yl)acetamido]pyridine-3-carboxylic acid
• Synonyms: 5-[(3-morpholinylacetyl)amino]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8407252
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.2341983
• LogD (pH = 7.4): -3.3462965
• Log P: -3.2326472
• Molar Refractivity: 67.5987 cm^3
• Polarizability: 25.592855 Å^3
• Polar Surface Area: 100.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.86
• LOG S: -1.71
• Polar Surface Area: 100.55 Å^2
• Rotatable Bonds: 4