2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase ID: 689714
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncsc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCc1cscn1
• InChI: InChI=1S/C22H24N4O2S/c27-21(23-8-7-19-14-29-15-25-19)12-20-22(28)24-9-10-26(20)13-16-5-6-17-3-1-2-4-18(17)11-16/h1-6,11,14-15,20H,7-10,12-13H2,(H,23,27)(H,24,28)
• InChIKey: BOJRQKBFBUXXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• Synonyms: 2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.69
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.51

JChem

• Molar Refractivity: 113.1318 cm^3
• Polarizability: 44.978928 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.8528385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43170762
• LogD (pH = 7.4): 1.590789
• Log P: 1.6727475