N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-hydroxyacetamide

• ChemBase ID: 433555
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)CO)cccn1
• Canonical SMILES: OCC(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C16H19N3O2/c1-19(11-13-6-3-2-4-7-13)16-14(8-5-9-17-16)10-18-15(21)12-20/h2-9,20H,10-12H2,1H3,(H,18,21)
• InChIKey: YYFJXFGFCAIQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-hydroxyacetamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-hydroxyacetamide
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.506873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62133366
• LogD (pH = 7.4): 1.2862321
• Log P: 1.309915
• Molar Refractivity: 82.8752 cm^3
• Polarizability: 31.191204 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -2.67
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6