2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase ID: 563920
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncccc1C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCc1ncccc1C
• InChI: InChI=1S/C20H23FN4O2/c1-14-4-3-7-22-17(14)12-24-19(26)11-18-20(27)23-8-9-25(18)13-15-5-2-6-16(21)10-15/h2-7,10,18H,8-9,11-13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: MHVNDSQJFKTRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-2-yl)methyl]acetamide
• Synonyms: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-2-pyridinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Log P: 1.2259161
• Molar Refractivity: 99.8745 cm^3
• Polarizability: 38.40715 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.309702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6877521
• LogD (pH = 7.4): 1.2138298

供应商提供(Chembridge)

• Log P: 1.92
• LOG S: -2.06
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2