N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 654811
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(ccn1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H27N5O2/c1-2-27-12-10-24-21(27)15-26-22(29)14-20-23(30)25-11-13-28(20)16-18-8-5-7-17-6-3-4-9-19(17)18/h3-10,12,20H,2,11,13-16H2,1H3,(H,25,30)(H,26,29)
• InChIKey: LVQJBHAJUVXUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.569779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.91520494
• LogD (pH = 7.4): 1.0363568
• Log P: 1.2306505
• Molar Refractivity: 115.6733 cm^3
• Polarizability: 45.78765 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.37
• LOG S: -1.9
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6