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

• ChemBase ID: 415839
• Molecular Formular: C18H27FN4O2
• Molecular Mass: 350.4309832
• Monoisotopic Mass: 350.21180434
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN(C)C)Cc1cc(F)ccc1
• Canonical SMILES: CN(CCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H27FN4O2/c1-22(2)9-4-7-20-17(24)12-16-18(25)21-8-10-23(16)13-14-5-3-6-15(19)11-14/h3,5-6,11,16H,4,7-10,12-13H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: JSQSARKIXUZHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.411595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.632512
• LogD (pH = 7.4): -1.7019666
• Log P: 0.20282638
• Molar Refractivity: 95.7843 cm^3
• Polarizability: 36.84072 Å^3
• Polar Surface Area: 64.68 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: -0.26
• LOG S: -2.84
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8