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

• ChemBase ID: 682132
• Molecular Formular: C18H26FN3O4
• Molecular Mass: 367.4151432
• Monoisotopic Mass: 367.19073455
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C18H26FN3O4/c1-25-9-3-6-20-17(23)11-16-18(24)21-7-8-22(16)12-13-4-5-14(26-2)10-15(13)19/h4-5,10,16H,3,6-9,11-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: ICOPMHJXQXEHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.65
• LOG S: -0.8
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 95.2719 cm^3
• Polarizability: 36.746307 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.132431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2485786
• LogD (pH = 7.4): -0.02423361
• Log P: -0.020464914