2-(1-benzyl-3-oxopiperazin-2-yl)-N-(2-ethyl-1,3-dihydroxypropan-2-yl)acetamide

• ChemBase ID: 349368
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)CC)Cc1ccccc1
• Canonical SMILES: CCC(NC(=O)CC1C(=O)NCCN1Cc1ccccc1)(CO)CO
• InChI: InChI=1S/C18H27N3O4/c1-2-18(12-22,13-23)20-16(24)10-15-17(25)19-8-9-21(15)11-14-6-4-3-5-7-14/h3-7,15,22-23H,2,8-13H2,1H3,(H,19,25)(H,20,24)
• InChIKey: SADQUKWACOYNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.163354
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5323788
• LogD (pH = 7.4): -0.5821728
• Log P: -0.5358177
• Molar Refractivity: 94.1004 cm^3
• Polarizability: 36.90241 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: -0.51
• LOG S: -2.62
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 8