N-(2-fluoro-5-methylphenyl)-2-[(pyridin-3-ylmethyl)amino]acetamide

• ChemBase ID: 865892
• Molecular Formular: C15H16FN3O
• Molecular Mass: 273.3054432
• Monoisotopic Mass: 273.12774037
• SMILES: c1(NC(=O)CNCc2cnccc2)c(ccc(c1)C)F
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CNCc1cccnc1
• InChI: InChI=1S/C15H16FN3O/c1-11-4-5-13(16)14(7-11)19-15(20)10-18-9-12-3-2-6-17-8-12/h2-8,18H,9-10H2,1H3,(H,19,20)
• InChIKey: CBGQPSXVLJMTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-5-methylphenyl)-2-[(pyridin-3-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-(2-fluoro-5-methylphenyl)-2-[(pyridin-3-ylmethyl)amino]acetamide
• Synonyms: N-(2-fluoro-5-methylphenyl)-2-[(pyridin-3-ylmethyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5553055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31431285
• LogD (pH = 7.4): 1.3836352
• Log P: 1.8823308
• Molar Refractivity: 76.7686 cm^3
• Polarizability: 28.690645 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.27
• LOG S: -0.98
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5