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

• ChemBase ID: 668529
• Molecular Formular: C20H22F2N4O2
• Molecular Mass: 388.4110864
• Monoisotopic Mass: 388.1710824
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccn1)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N4O2/c1-25(13-15-4-2-3-7-23-15)19(27)11-18-20(28)24-8-9-26(18)12-14-5-6-16(21)17(22)10-14/h2-7,10,18H,8-9,11-13H2,1H3,(H,24,28)
• InChIKey: SFQTXXULLJWCAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.0756844
• Log P: 1.0788727
• Molar Refractivity: 99.9464 cm^3
• Polarizability: 38.19989 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.664868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8735522

供应商提供(Chembridge)

• Log P: 1.73
• LOG S: -1.25
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1