N-(3-hydroxypropyl)-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 523233
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCO)Cc1cc2c(cc1)cccc2
• Canonical SMILES: OCCCNC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H25N3O3/c24-11-3-8-21-19(25)13-18-20(26)22-9-10-23(18)14-15-6-7-16-4-1-2-5-17(16)12-15/h1-2,4-7,12,18,24H,3,8-11,13-14H2,(H,21,25)(H,22,26)
• InChIKey: XITJJFHCWSUXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.294363
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8998961
• LogD (pH = 7.4): 0.25891343
• Log P: 0.34085467
• Molar Refractivity: 100.2913 cm^3
• Polarizability: 40.07689 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.28
• LOG S: -3.34
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7