2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide

• ChemBase ID: 658915
• Molecular Formular: C20H26FN5O2
• Molecular Mass: 387.4511432
• Monoisotopic Mass: 387.20705332
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1c(ncc1)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCCn1ccnc1C
• InChI: InChI=1S/C20H26FN5O2/c1-15-22-8-11-25(15)10-2-7-23-19(27)13-18-20(28)24-9-12-26(18)14-16-3-5-17(21)6-4-16/h3-6,8,11,18H,2,7,9-10,12-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: ZUIIKAPXTGCOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-methylimidazol-1-yl)propyl]acetamide
• Synonyms: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.428064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3231342
• LogD (pH = 7.4): -0.04346039
• Log P: 0.21417351
• Molar Refractivity: 104.1464 cm^3
• Polarizability: 39.82271 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 1.7
• LOG S: -2.31