2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

• ChemBase ID: 858481
• Molecular Formular: C18H25ClFN3O3
• Molecular Mass: 385.8608032
• Monoisotopic Mass: 385.15684758
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: OCC(CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)(C)C
• InChI: InChI=1S/C18H25ClFN3O3/c1-18(2,11-24)10-22-16(25)8-15-17(26)21-5-6-23(15)9-12-3-4-13(19)14(20)7-12/h3-4,7,15,24H,5-6,8-11H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: XSOWZNYSHXKHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.878794
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.94708276
• LogD (pH = 7.4): 1.0680115
• Log P: 1.0697997
• Molar Refractivity: 97.6216 cm^3
• Polarizability: 37.909054 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.49
• LOG S: -1.62
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7