N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-3-fluoro-4-methoxybenzamide

• ChemBase ID: 497365
• Molecular Formular: C20H23FN4O3
• Molecular Mass: 386.4200232
• Monoisotopic Mass: 386.17541884
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)c2cc(c(cc2)OC)F)cccn1
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H23FN4O3/c1-14(26)24-8-10-25(11-9-24)19-16(4-3-7-22-19)13-23-20(27)15-5-6-18(28-2)17(21)12-15/h3-7,12H,8-11,13H2,1-2H3,(H,23,27)
• InChIKey: IBODKGWIJDCJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-3-fluoro-4-methoxybenzamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-3-fluoro-4-methoxybenzamide
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-3-fluoro-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6361716
• LogD (pH = 7.4): 1.2928946
• Log P: 1.3159088
• Molar Refractivity: 104.2318 cm^3
• Polarizability: 38.60594 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -3.72
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4