2-(4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}morpholin-3-yl)-N-(oxan-4-yl)acetamide

• ChemBase ID: 651191
• Molecular Formular: C20H30N4O4
• Molecular Mass: 390.4766
• Monoisotopic Mass: 390.22670546
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C(CC(=O)NC2CCOCC2)COCC1
• Canonical SMILES: CN(CC(=O)N1CCOCC1CC(=O)NC1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C20H30N4O4/c1-23(13-16-3-2-6-21-12-16)14-20(26)24-7-10-28-15-18(24)11-19(25)22-17-4-8-27-9-5-17/h2-3,6,12,17-18H,4-5,7-11,13-15H2,1H3,(H,22,25)
• InChIKey: YBDCBJWTCUAZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}morpholin-3-yl)-N-(oxan-4-yl)acetamide
• IUPAC Traditional name: 2-(4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}morpholin-3-yl)-N-(oxan-4-yl)acetamide
• Synonyms: 2-{4-[N-methyl-N-(3-pyridinylmethyl)glycyl]-3-morpholinyl}-N-(tetrahydro-2H-pyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.410416
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.507437
• LogD (pH = 7.4): -1.3353621
• Log P: -1.2504548
• Molar Refractivity: 104.8671 cm^3
• Polarizability: 40.955116 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.66
• LOG S: -1.49
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 7