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

• ChemBase ID: 598948
• Molecular Formular: C17H25FN4O2
• Molecular Mass: 336.4044032
• Monoisotopic Mass: 336.19615428
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN(C)C)Cc1cc(F)ccc1
• Canonical SMILES: CN(CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)C
• InChI: InChI=1S/C17H25FN4O2/c1-21(2)8-6-19-16(23)11-15-17(24)20-7-9-22(15)12-13-4-3-5-14(18)10-13/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: WXVCDVFNOIQOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.621402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.256766
• LogD (pH = 7.4): -1.008923
• Log P: 0.14286664
• Molar Refractivity: 90.9189 cm^3
• Polarizability: 35.00563 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.55
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7