4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[2-(pyridin-3-yl)ethyl]morpholine-2-carboxamide

• ChemBase ID: 731648
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(n(ccn1)C)CN1CC(C(=O)NCCc2cnccc2)OCC1
• Canonical SMILES: O=C(C1OCCN(C1)Cc1nccn1C)NCCc1cccnc1
• InChI: InChI=1S/C17H23N5O2/c1-21-8-7-19-16(21)13-22-9-10-24-15(12-22)17(23)20-6-4-14-3-2-5-18-11-14/h2-3,5,7-8,11,15H,4,6,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: FRWNZUSXSQPUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[2-(pyridin-3-yl)ethyl]morpholine-2-carboxamide
• IUPAC Traditional name: 4-[(1-methylimidazol-2-yl)methyl]-N-[2-(pyridin-3-yl)ethyl]morpholine-2-carboxamide
• Synonyms: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[2-(3-pyridinyl)ethyl]-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.865991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93415916
• LogD (pH = 7.4): -0.24571855
• Log P: -0.22335044
• Molar Refractivity: 90.6132 cm^3
• Polarizability: 35.03795 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.4
• LOG S: -1.27
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6