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

• ChemBase ID: 409527
• Molecular Formular: C19H28FN3O4
• Molecular Mass: 381.4417232
• Monoisotopic Mass: 381.20638461
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC(C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCOC(C)C
• InChI: InChI=1S/C19H28FN3O4/c1-13(2)27-9-7-21-18(24)11-17-19(25)22-6-8-23(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: YPWWRORKCOZRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.077603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46484447
• LogD (pH = 7.4): 0.68918884
• Log P: 0.69295835
• Molar Refractivity: 99.5739 cm^3
• Polarizability: 38.576 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -1.43
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7