N-(4-fluoro-2-methylphenyl)-2-{[1-(2-methylpropyl)piperidin-4-yl]amino}acetamide

• ChemBase ID: 584592
• Molecular Formular: C18H28FN3O
• Molecular Mass: 321.4328232
• Monoisotopic Mass: 321.22164075
• SMILES: N(c1c(cc(cc1)F)C)C(=O)CNC1CCN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCC(=O)Nc1ccc(cc1C)F)C
• InChI: InChI=1S/C18H28FN3O/c1-13(2)12-22-8-6-16(7-9-22)20-11-18(23)21-17-5-4-15(19)10-14(17)3/h4-5,10,13,16,20H,6-9,11-12H2,1-3H3,(H,21,23)
• InChIKey: SNPONMLJTVQGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-2-{[1-(2-methylpropyl)piperidin-4-yl]amino}acetamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-2-{[1-(2-methylpropyl)piperidin-4-yl]amino}acetamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-2-[(1-isobutylpiperidin-4-yl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8650255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.158378
• LogD (pH = 7.4): -0.15330021
• Log P: 2.6466393
• Molar Refractivity: 93.5082 cm^3
• Polarizability: 35.520874 Å^3
• Polar Surface Area: 44.37 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: 2.72
• LOG S: -3.87
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6