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

• ChemBase ID: 521932
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)CC
• InChI: InChI=1S/C21H27N3O3/c1-2-23(11-12-25)20(26)14-19-21(27)22-9-10-24(19)15-16-7-8-17-5-3-4-6-18(17)13-16/h3-8,13,19,25H,2,9-12,14-15H2,1H3,(H,22,27)
• InChIKey: DANLWENWRROQPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.32922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35804102
• LogD (pH = 7.4): 0.78327113
• Log P: 0.86137897
• Molar Refractivity: 105.0712 cm^3
• Polarizability: 41.92047 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -2.48
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7