2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase ID: 742424
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cncc1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCc1ccncc1C
• InChI: InChI=1S/C20H23FN4O2/c1-14-11-22-6-5-16(14)12-24-19(26)10-18-20(27)23-7-8-25(18)13-15-3-2-4-17(21)9-15/h2-6,9,11,18H,7-8,10,12-13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: HYNGMMBNIRNZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• Synonyms: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.344823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35435453
• LogD (pH = 7.4): 1.1268336
• Log P: 1.1444442
• Molar Refractivity: 100.3967 cm^3
• Polarizability: 38.406082 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: 1.92
• LOG S: -1.81
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6