2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

• ChemBase ID: 534692
• Molecular Formular: C20H26FN5O3
• Molecular Mass: 403.4505432
• Monoisotopic Mass: 403.20196794
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCCn1cccn1
• InChI: InChI=1S/C20H26FN5O3/c1-29-16-5-4-15(17(21)12-16)14-25-11-8-23-20(28)18(25)13-19(27)22-6-2-9-26-10-3-7-24-26/h3-5,7,10,12,18H,2,6,8-9,11,13-14H2,1H3,(H,22,27)(H,23,28)
• InChIKey: HHCWMOODLXHKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyrazol-1-yl)propyl]acetamide
• Synonyms: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.131583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.027841823
• LogD (pH = 7.4): 0.25232124
• Log P: 0.25609154
• Molar Refractivity: 117.2208 cm^3
• Polarizability: 40.601383 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.85
• LOG S: -1.8
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8