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

• ChemBase ID: 757842
• Molecular Formular: C19H27FN4O2
• Molecular Mass: 362.4416832
• Monoisotopic Mass: 362.21180434
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H27FN4O2/c1-22(19(26)14-24-10-8-21-18(25)13-24)16-6-4-9-23(12-16)11-15-5-2-3-7-17(15)20/h2-3,5,7,16H,4,6,8-14H2,1H3,(H,21,25)
• InChIKey: ATDPMTKHRJJERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.171698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6224376
• LogD (pH = 7.4): 0.05357577
• Log P: 0.3831382
• Molar Refractivity: 98.5821 cm^3
• Polarizability: 37.956135 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -3.17
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5