N-(1-hydroxy-2-methylpropan-2-yl)-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 571911
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,14-25)23-19(26)12-18-20(27)22-9-10-24(18)13-15-7-8-16-5-3-4-6-17(16)11-15/h3-8,11,18,25H,9-10,12-14H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: ZCUGTKMASHZKMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.195249
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.13786775
• LogD (pH = 7.4): 0.9164419
• Log P: 0.9780466
• 摩尔折射率: 104.4829 cm^3
• 极化性: 41.92047 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.47
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6