N-{1-[(4-fluorophenyl)methyl]-7-(3-oxopiperazine-1-carbonyl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase ID: 655876
• Molecular Formular: C22H22FN5O4
• Molecular Mass: 439.4395832
• Monoisotopic Mass: 439.16558243
• SMILES: c1(C(=O)N2CC(=O)NCC2)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCNC(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN5O4/c1-32-12-20(30)26-16-8-17(22(31)27-7-6-24-19(29)11-27)21-18(9-16)25-13-28(21)10-14-2-4-15(23)5-3-14/h2-5,8-9,13H,6-7,10-12H2,1H3,(H,24,29)(H,26,30)
• InChIKey: CIFSIZNKTCCGPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]-7-(3-oxopiperazine-1-carbonyl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]-7-(3-oxopiperazine-1-carbonyl)-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• Synonyms: N-{1-(4-fluorobenzyl)-7-[(3-oxo-1-piperazinyl)carbonyl]-1H-benzimidazol-5-yl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.346784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3734795
• LogD (pH = 7.4): 0.43427414
• Log P: 0.43512818
• Molar Refractivity: 115.7169 cm^3
• Polarizability: 43.819595 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.53
• LOG S: -2.75
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 5