N-(3-hydroxy-2,2-dimethylpropyl)-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 466036
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1cnccc1
• Canonical SMILES: OCC(CNC(=O)CC1C(=O)NCCN1Cc1cccnc1)(C)C
• InChI: InChI=1S/C17H26N4O3/c1-17(2,12-22)11-20-15(23)8-14-16(24)19-6-7-21(14)10-13-4-3-5-18-9-13/h3-5,9,14,22H,6-8,10-12H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: LKZZIIRYNGIBOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975979
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4829788
• LogD (pH = 7.4): -0.91007936
• Log P: -0.89461935
• 摩尔折射率: 90.4435 cm^3
• 极化性: 35.38091 Å^3
• 极化表面积: 94.56 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: 5
• 质子供体: 3
• Log P: 0.14
• LOG S: -0.15
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 7