N-[2,6-bis(morpholin-4-yl)pyridin-3-yl]-2-chloroacetamide

• ChemBase ID: 86251
• Molecular Formular: C15H21ClN4O3
• Molecular Mass: 340.80524
• Monoisotopic Mass: 340.13021823
• SMILES: n1c(c(ccc1N1CCOCC1)NC(=O)CCl)N1CCOCC1
• Canonical SMILES: ClCC(=O)Nc1ccc(nc1N1CCOCC1)N1CCOCC1
• InChI: InChI=1S/C15H21ClN4O3/c16-11-14(21)17-12-1-2-13(19-3-7-22-8-4-19)18-15(12)20-5-9-23-10-6-20/h1-2H,3-11H2,(H,17,21)
• InChIKey: SJYBNCVQHQLDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,6-bis(morpholin-4-yl)pyridin-3-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[2,6-bis(morpholin-4-yl)pyridin-3-yl]-2-chloroacetamide
• Synonyms: N1-(2,6-dimorpholino-3-pyridyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00832851
• PubChem SID: 162073367
• PubChem CID: 2798153

CALCULATED PROPERTIES

• Acid pKa: 12.835859
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.12808982
• LogD (pH = 7.4): 1.3632531
• Log P: 1.4986295
• Molar Refractivity: 91.1505 cm^3
• Polarizability: 33.17881 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true