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

• ChemBase ID: 643046
• Molecular Formular: C19H28FN3O4
• Molecular Mass: 381.4417232
• Monoisotopic Mass: 381.20638461
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: OCC(CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)(C)C
• InChI: InChI=1S/C19H28FN3O4/c1-19(2,12-24)11-22-17(25)9-16-18(26)21-6-7-23(16)10-13-4-5-14(27-3)8-15(13)20/h4-5,8,16,24H,6-7,9-12H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: DFXYUTJCADOZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.312219
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.07997135
• LogD (pH = 7.4): 0.30431753
• Log P: 0.3080837
• Molar Refractivity: 99.28 cm^3
• Polarizability: 38.506454 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.84
• LOG S: -0.9
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7