methyl 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-2-oxopiperazin-1-yl)acetate

• ChemBase ID: 325566
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O3/c1-12-18(25)23(11-16(24)26-2)8-7-22(12)10-14-9-20-21-17(14)13-3-5-15(19)6-4-13/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: WZDXYTZCKGRVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-2-oxopiperazin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-2-oxopiperazin-1-yl)acetate
• Synonyms: methyl (4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-2-oxopiperazin-1-yl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8221521
• LogD (pH = 7.4): 1.5119611
• Log P: 1.5341136
• Molar Refractivity: 94.3475 cm^3
• Polarizability: 37.10222 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -4.55
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6