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

• ChemBase ID: 769536
• Molecular Formular: C22H32FN3O3
• Molecular Mass: 405.5061832
• Monoisotopic Mass: 405.24277012
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC1CCCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCCC1CCCC1
• InChI: InChI=1S/C22H32FN3O3/c1-29-18-9-8-17(19(23)13-18)15-26-12-11-25-22(28)20(26)14-21(27)24-10-4-7-16-5-2-3-6-16/h8-9,13,16,20H,2-7,10-12,14-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: OXKXRMBCCZOFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.202838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.219336
• LogD (pH = 7.4): 2.4436815
• Log P: 2.447449
• Molar Refractivity: 109.786 cm^3
• Polarizability: 42.633762 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.25
• LOG S: -2.67
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8