2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yl)propyl]acetamide

• ChemBase ID: 660699
• Molecular Formular: C22H27FN4O3
• Molecular Mass: 414.4731832
• Monoisotopic Mass: 414.20671896
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1cnccc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCCc1cccnc1
• InChI: InChI=1S/C22H27FN4O3/c1-30-18-7-6-17(19(23)12-18)15-27-11-10-26-22(29)20(27)13-21(28)25-9-3-5-16-4-2-8-24-14-16/h2,4,6-8,12,14,20H,3,5,9-11,13,15H2,1H3,(H,25,28)(H,26,29)
• InChIKey: QOVGGOHDHMTUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yl)propyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yl)propyl]acetamide
• Synonyms: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(3-pyridinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.125946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.88601166
• LogD (pH = 7.4): 1.2014816
• Log P: 1.2065815
• Molar Refractivity: 111.1747 cm^3
• Polarizability: 42.854412 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.08
• LOG S: -2.08
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8