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

• ChemBase编号: 620762
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: OCC(CNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-22(2,15-26)14-24-20(27)12-19-21(28)23-10-11-25(19)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-9,19,26H,10-15H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: WVAAGHGWNMZOON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335389
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.29236075
• LogD (pH = 7.4): 1.1363133
• Log P: 1.3125298
• 摩尔折射率: 109.0506 cm^3
• 极化性: 43.765076 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.81
• LOG S: -1.03
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7