methyl 4-{2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamido}butanoate

• ChemBase ID: 553409
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H27N3O4/c1-27-19(25)7-4-8-21-18(24)13-17-20(26)22-9-10-23(17)16-11-14-5-2-3-6-15(14)12-16/h2-3,5-6,16-17H,4,7-13H2,1H3,(H,21,24)(H,22,26)
• InChIKey: YKYPTVDFAZRBCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamido}butanoate
• IUPAC Traditional name: methyl 4-{2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamido}butanoate
• Synonyms: methyl 4-({[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]acetyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.102885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1605624
• LogD (pH = 7.4): 0.31560946
• Log P: 0.51938826
• Molar Refractivity: 100.7263 cm^3
• Polarizability: 39.231373 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.91
• LOG S: -2.26
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7