N-tert-butyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 354957
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)(C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(NC(C)(C)C)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-21(2,3)23-19(25)13-18-20(26)22-10-11-24(18)14-15-8-9-16-6-4-5-7-17(16)12-15/h4-9,12,18H,10-11,13-14H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: RUEJWYMKPLCAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-tert-butyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(tert-butyl)-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.440039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.90904176
• LogD (pH = 7.4): 1.963353
• Log P: 2.0249567
• 摩尔折射率: 102.9392 cm^3
• 极化性: 41.32092 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.29
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5