N-(2-fluoro-5-methylphenyl)-2-{[2-(4-hydroxypiperidin-1-yl)ethyl]amino}acetamide

• ChemBase ID: 857535
• Molecular Formular: C16H24FN3O2
• Molecular Mass: 309.3790632
• Monoisotopic Mass: 309.18525524
• SMILES: c1(NC(=O)CNCCN2CCC(CC2)O)c(ccc(c1)C)F
• Canonical SMILES: OC1CCN(CC1)CCNCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C16H24FN3O2/c1-12-2-3-14(17)15(10-12)19-16(22)11-18-6-9-20-7-4-13(21)5-8-20/h2-3,10,13,18,21H,4-9,11H2,1H3,(H,19,22)
• InChIKey: KJWGNJYZARSMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-5-methylphenyl)-2-{[2-(4-hydroxypiperidin-1-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(2-fluoro-5-methylphenyl)-2-{[2-(4-hydroxypiperidin-1-yl)ethyl]amino}acetamide
• Synonyms: N-(2-fluoro-5-methylphenyl)-2-{[2-(4-hydroxypiperidin-1-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.556401
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9484303
• LogD (pH = 7.4): -0.18780196
• Log P: 0.7122342
• Molar Refractivity: 86.0563 cm^3
• Polarizability: 32.48089 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.49
• LOG S: -1.88
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6