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

• ChemBase ID: 546177
• Molecular Formular: C19H28FN3O3
• Molecular Mass: 365.4423232
• Monoisotopic Mass: 365.21146999
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCC(C)C
• InChI: InChI=1S/C19H28FN3O3/c1-13(2)6-7-21-18(24)11-17-19(25)22-8-9-23(17)12-14-4-5-15(26-3)10-16(14)20/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: TVBZTICRMQXTCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.386859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3493569
• LogD (pH = 7.4): 1.5737033
• Log P: 1.577469
• Molar Refractivity: 97.7852 cm^3
• Polarizability: 37.84906 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -2.95
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8