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

• ChemBase ID: 691640
• Molecular Formular: C18H20F2N4O2S
• Molecular Mass: 394.4388064
• Monoisotopic Mass: 394.12750334
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(sc1)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCc1csc(n1)C
• InChI: InChI=1S/C18H20F2N4O2S/c1-11-23-13(10-27-11)8-22-17(25)7-16-18(26)21-4-5-24(16)9-12-2-3-14(19)15(20)6-12/h2-3,6,10,16H,4-5,7-9H2,1H3,(H,21,26)(H,22,25)
• InChIKey: RVHMVWRGPALFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.404748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69821495
• LogD (pH = 7.4): 0.8523417
• Log P: 0.85472655
• Molar Refractivity: 96.8557 cm^3
• Polarizability: 36.89547 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: 1.88
• LOG S: -2.35
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6