2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[2-(naphthalen-1-yl)propan-2-yl]acetamide

• ChemBase编号: 526142
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NC(c1c2c(ccc1)cccc2)(C)C
• Canonical SMILES: O=C(NC(c1cccc2c1cccc2)(C)C)CC1N(CCNC1=O)CC=C(C)C
• InChI: InChI=1S/C24H31N3O2/c1-17(2)12-14-27-15-13-25-23(29)21(27)16-22(28)26-24(3,4)20-11-7-9-18-8-5-6-10-19(18)20/h5-12,21H,13-16H2,1-4H3,(H,25,29)(H,26,28)
• InChIKey: MGLQVEBSJDESEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[2-(naphthalen-1-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[2-(naphthalen-1-yl)propan-2-yl]acetamide
• 别名: 2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-[1-methyl-1-(1-naphthyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.21855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1116676
• LogD (pH = 7.4): 2.9912546
• Log P: 3.0293946
• 摩尔折射率: 117.3088 cm^3
• 极化性: 46.62215 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.91
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6