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

• ChemBase ID: 552170
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: N1(C(CC(=O)N(Cc2cscc2)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)Cc1ccsc1
• InChI: InChI=1S/C21H25N3O2S/c1-23(13-15-6-9-27-14-15)20(25)12-19-21(26)22-7-8-24(19)18-10-16-4-2-3-5-17(16)11-18/h2-6,9,14,18-19H,7-8,10-13H2,1H3,(H,22,26)
• InChIKey: XMYORXPJJJJENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41449222
• LogD (pH = 7.4): 1.8931038
• Log P: 2.098428
• Molar Refractivity: 107.0333 cm^3
• Polarizability: 41.160572 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -2.3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5