N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 670411
• Molecular Formular: C20H28FN5O2
• Molecular Mass: 389.4670232
• Monoisotopic Mass: 389.22270338
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CC1C(=O)NCCN1CCC(C)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)C
• InChI: InChI=1S/C20H28FN5O2/c1-13(2)6-8-26-9-7-22-20(28)17(26)11-19(27)25(3)12-18-23-15-5-4-14(21)10-16(15)24-18/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: HGEOVAUVOUTCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.069054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7565487
• LogD (pH = 7.4): 0.97725946
• Log P: 1.3182409
• Molar Refractivity: 104.4562 cm^3
• Polarizability: 41.459484 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -3.01
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7