2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-propylacetamide

• ChemBase ID: 683967
• Molecular Formular: C18H26FN3O3
• Molecular Mass: 351.4157432
• Monoisotopic Mass: 351.19581993
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)CCO
• InChI: InChI=1S/C18H26FN3O3/c1-2-7-21(9-10-23)17(24)12-16-18(25)20-6-8-22(16)13-14-4-3-5-15(19)11-14/h3-5,11,16,23H,2,6-10,12-13H2,1H3,(H,20,25)
• InChIKey: LRODYAIAQHQBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-propylacetamide
• IUPAC Traditional name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-propylacetamide
• Synonyms: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.584715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.031040829
• LogD (pH = 7.4): 0.5252094
• Log P: 0.53712654
• Molar Refractivity: 93.3614 cm^3
• Polarizability: 35.962437 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -3.11
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8