N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 652580
• Molecular Formular: C23H26FN5O3
• Molecular Mass: 439.4826432
• Monoisotopic Mass: 439.20196794
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CC1N(Cc2c(F)cccc2)CCNC1=O)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C23H26FN5O3/c1-27-18-8-7-15(11-19(18)28(2)23(27)32)13-26-21(30)12-20-22(31)25-9-10-29(20)14-16-5-3-4-6-17(16)24/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,25,31)(H,26,30)
• InChIKey: OLCPCXRQDQIRKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.246684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7002065
• LogD (pH = 7.4): 1.1023195
• Log P: 1.1108576
• Molar Refractivity: 117.681 cm^3
• Polarizability: 44.682304 Å^3
• Polar Surface Area: 84.99 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: 2.28
• LOG S: -3.21
• Polar Surface Area: 88.37 Å^2
• Rotatable Bonds: 6