1-(1-methyl-5-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 829861
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(cn(c(c1)CN1CC(c2cnccc2)OCC1)C)C(=O)C
• Canonical SMILES: Cn1cc(cc1CN1CCOC(C1)c1cccnc1)C(=O)C
• InChI: InChI=1S/C17H21N3O2/c1-13(21)15-8-16(19(2)10-15)11-20-6-7-22-17(12-20)14-4-3-5-18-9-14/h3-5,8-10,17H,6-7,11-12H2,1-2H3
• InChIKey: XVAJYCZQJJGEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-5-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-methyl-5-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}pyrrol-3-yl)ethanone
• Synonyms: 1-{1-methyl-5-[(2-pyridin-3-ylmorpholin-4-yl)methyl]-1H-pyrrol-3-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.896888
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7103116
• LogD (pH = 7.4): 1.0376711
• Log P: 1.0439187
• Molar Refractivity: 85.7369 cm^3
• Polarizability: 32.919567 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.12
• LOG S: 0.52
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4