N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 536569
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)CC)Cc1sccc1
• Canonical SMILES: CCC(NC(=O)CC1C(=O)NCCN1Cc1cccs1)(CO)CO
• InChI: InChI=1S/C16H25N3O4S/c1-2-16(10-20,11-21)18-14(22)8-13-15(23)17-5-6-19(13)9-12-4-3-7-24-12/h3-4,7,13,20-21H,2,5-6,8-11H2,1H3,(H,17,23)(H,18,22)
• InChIKey: CXWHCTBBXDLRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[1,1-bis(hydroxymethyl)propyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.976246
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5284526
• LogD (pH = 7.4): -0.6599276
• Log P: -0.6229363
• Molar Refractivity: 90.9903 cm^3
• Polarizability: 35.617363 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.84
• LOG S: -2.38
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 8