2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(thiophen-2-yl)ethyl]acetamide

• ChemBase ID: 750513
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1sccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCc1cccs1
• InChI: InChI=1S/C21H25N3O2S/c25-20(22-8-7-18-6-3-11-27-18)14-19-21(26)23-9-10-24(19)17-12-15-4-1-2-5-16(15)13-17/h1-6,11,17,19H,7-10,12-14H2,(H,22,25)(H,23,26)
• InChIKey: LHADLVSPHYXNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61590195
• LogD (pH = 7.4): 2.0920753
• Log P: 2.2958527
• Molar Refractivity: 106.7861 cm^3
• Polarizability: 41.163605 Å^3
• Polar Surface Area: 61.44 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: 2.8
• LOG S: -3.03
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6