N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 321022
• Molecular Formular: C18H26FN3O4
• Molecular Mass: 367.4151432
• Monoisotopic Mass: 367.19073455
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)CC)Cc1ccc(F)cc1
• Canonical SMILES: CCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)(CO)CO
• InChI: InChI=1S/C18H26FN3O4/c1-2-18(11-23,12-24)21-16(25)9-15-17(26)20-7-8-22(15)10-13-3-5-14(19)6-4-13/h3-6,15,23-24H,2,7-12H2,1H3,(H,20,26)(H,21,25)
• InChIKey: ZZEKTTSFLRVRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[1,1-bis(hydroxymethyl)propyl]-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457473
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.83643585
• LogD (pH = 7.4): -0.4027311
• Log P: -0.39311576
• Molar Refractivity: 94.3168 cm^3
• Polarizability: 36.62406 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: -0.46
• LOG S: -2.8
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 8