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

• ChemBase ID: 710035
• Molecular Formular: C19H20F2N4O2
• Molecular Mass: 374.3845064
• Monoisotopic Mass: 374.15543234
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cnccc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCc1cccnc1
• InChI: InChI=1S/C19H20F2N4O2/c20-15-4-3-13(8-16(15)21)12-25-7-6-23-19(27)17(25)9-18(26)24-11-14-2-1-5-22-10-14/h1-5,8,10,17H,6-7,9,11-12H2,(H,23,27)(H,24,26)
• InChIKey: CPSATGWDGFDFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.568779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5309046
• LogD (pH = 7.4): 0.7700764
• Log P: 0.77372473
• Molar Refractivity: 95.5719 cm^3
• Polarizability: 36.371075 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: 1.54
• LOG S: -1.77
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6