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

• ChemBase ID: 822718
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)CC
• InChI: InChI=1S/C21H27N3O2/c1-3-23(4-2)20(25)14-19-21(26)22-11-12-24(19)15-16-9-10-17-7-5-6-8-18(17)13-16/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: WHMBJJQEOSJHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68886846
• LogD (pH = 7.4): 1.8301826
• Log P: 1.908289
• Molar Refractivity: 103.5275 cm^3
• Polarizability: 41.32092 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -3.09
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6