N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 595878
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(c(cc1)C)F)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C20H23FN4O2/c1-14-5-6-15(10-17(14)21)12-24-19(26)11-18-20(27)23-8-9-25(18)13-16-4-2-3-7-22-16/h2-7,10,18H,8-9,11-13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: NOGAQLVGSMWVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-(3-fluoro-4-methylbenzyl)-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.256101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0358882
• LogD (pH = 7.4): 1.2229224
• Log P: 1.2259161
• Molar Refractivity: 99.8745 cm^3
• Polarizability: 38.407974 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -2.15
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6