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

• ChemBase编号: 351200
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c2c(ccc1)cccc2)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1cccc2c1cccc2
• InChI: InChI=1S/C22H29N3O2/c1-22(2,3)15-25-12-11-23-21(27)19(25)13-20(26)24-14-17-9-6-8-16-7-4-5-10-18(16)17/h4-10,19H,11-15H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: KJFSFOLOYMHUQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.384303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.80519474
• LogD (pH = 7.4): 2.3441226
• Log P: 2.593301
• 摩尔折射率: 107.2759 cm^3
• 极化性: 43.167168 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: 4.19
• LOG S: -1.78
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6