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

• ChemBase ID: 782800
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)CC(=C)C
• InChI: InChI=1S/C23H29N3O2/c1-4-25(15-17(2)3)22(27)14-21-23(28)24-11-12-26(21)16-18-9-10-19-7-5-6-8-20(19)13-18/h5-10,13,21H,2,4,11-12,14-16H2,1,3H3,(H,24,28)
• InChIKey: YPCLPQLVZMGKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.494166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2794122
• LogD (pH = 7.4): 2.4430606
• Log P: 2.526092
• Molar Refractivity: 112.2236 cm^3
• Polarizability: 44.77616 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.16
• LOG S: -1.86
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6