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

• ChemBase ID: 389709
• Molecular Formular: C21H30FN3O2
• Molecular Mass: 375.4802032
• Monoisotopic Mass: 375.23220544
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NC1CCCCCCC1
• InChI: InChI=1S/C21H30FN3O2/c22-17-10-8-16(9-11-17)15-25-13-12-23-21(27)19(25)14-20(26)24-18-6-4-2-1-3-5-7-18/h8-11,18-19H,1-7,12-15H2,(H,23,27)(H,24,26)
• InChIKey: VLKYZZXNZIYMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.640892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3319466
• LogD (pH = 7.4): 2.8016863
• Log P: 2.81263
• Molar Refractivity: 103.116 cm^3
• Polarizability: 40.09985 Å^3
• Polar Surface Area: 61.44 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 4.19
• LOG S: -2.73
• Polar Surface Area: 61.44 Å^2