2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide

• ChemBase ID: 650961
• Molecular Formular: C23H23F3N4O2
• Molecular Mass: 444.4495296
• Monoisotopic Mass: 444.17731066
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F)C
• InChI: InChI=1S/C23H23F3N4O2/c1-29(13-17-10-15-9-16(24)5-6-19(15)28-17)21(31)11-20-23(32)27-7-8-30(20)12-14-3-2-4-18(25)22(14)26/h2-6,9-10,20,28H,7-8,11-13H2,1H3,(H,27,32)
• InChIKey: BVEZTHXNZSSIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
• Synonyms: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.871389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2168686
• LogD (pH = 7.4): 2.3741071
• Log P: 2.3765383
• Molar Refractivity: 113.8059 cm^3
• Polarizability: 43.93891 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.52
• LOG S: -2.4
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 6