2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 827939
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCCOC(C)C
• InChI: InChI=1S/C23H31N3O3/c1-17(2)29-13-5-10-24-22(27)15-21-23(28)25-11-12-26(21)16-18-8-9-19-6-3-4-7-20(19)14-18/h3-4,6-9,14,17,21H,5,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: WEMUZWQBGFNHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.216229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5166134
• LogD (pH = 7.4): 1.6754211
• Log P: 1.7573642
• Molar Refractivity: 114.2099 cm^3
• Polarizability: 45.68231 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: 3.46
• LOG S: -2.69
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8