2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase ID: 389478
• Molecular Formular: C18H21F2N5O2
• Molecular Mass: 377.3884464
• Monoisotopic Mass: 377.16633138
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCc1cnn(c1)C
• InChI: InChI=1S/C18H21F2N5O2/c1-24-10-12(9-23-24)8-22-16(26)7-15-18(27)21-5-6-25(15)11-13-3-2-4-14(19)17(13)20/h2-4,9-10,15H,5-8,11H2,1H3,(H,21,27)(H,22,26)
• InChIKey: GPUGKKXWJHUHCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• Synonyms: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.523708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3034981
• LogD (pH = 7.4): 0.41757718
• Log P: 0.41925722
• Molar Refractivity: 106.6322 cm^3
• Polarizability: 35.892128 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -1.99
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6