2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase ID: 584885
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1sc(cc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1ccc(s1)C
• InChI: InChI=1S/C21H25N3O2S/c1-14-6-7-18(27-14)13-23-20(25)12-19-21(26)22-8-9-24(19)17-10-15-4-2-3-5-16(15)11-17/h2-7,17,19H,8-13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: FUKFCGSWOLEILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• Synonyms: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-thienyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0105613
• LogD (pH = 7.4): 2.463416
• Log P: 2.6530523
• Molar Refractivity: 106.977 cm^3
• Polarizability: 41.083775 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -3.17
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5