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

• ChemBase ID: 704913
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C20H25N3O3/c1-22(11-12-24)19(25)13-18-20(26)21-9-10-23(18)14-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,18,24H,9-14H2,1H3,(H,21,26)
• InChIKey: TUFYFMRWRUFORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.139977
• LogD (pH = 7.4): 0.3141897
• Log P: 0.504571
• Molar Refractivity: 100.3226 cm^3
• Polarizability: 40.07764 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -3.24
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6