N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase ID: 859283
• Molecular Formular: C22H28FN3O2
• Molecular Mass: 385.4750232
• Monoisotopic Mass: 385.21655537
• SMILES: n1(c(=O)cccc1)CC(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C22H28FN3O2/c1-24(22(28)17-26-11-3-2-7-21(26)27)16-19-9-13-25(14-10-19)12-8-18-5-4-6-20(23)15-18/h2-7,11,15,19H,8-10,12-14,16-17H2,1H3
• InChIKey: AOOJLWVBXKQMJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC Traditional name: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxopyridin-1-yl)acetamide
• Synonyms: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxopyridin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.326199
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.92700773
• LogD (pH = 7.4): 0.811342
• Log P: 2.002174
• Molar Refractivity: 110.4953 cm^3
• Polarizability: 41.376854 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.88
• LOG S: -3.62
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 7