4-(3-hydroxy-3-methylbutyl)-N-[2-(3-oxopiperazin-1-yl)ethyl]benzamide

• ChemBase编号: 740242
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H27N3O3/c1-18(2,24)8-7-14-3-5-15(6-4-14)17(23)20-10-12-21-11-9-19-16(22)13-21/h3-6,24H,7-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: OYUGNRUDYGCMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(3-oxopiperazin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(3-oxopiperazin-1-yl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(3-oxo-1-piperazinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.919397
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.22470231
• LogD (pH = 7.4): 0.4486753
• Log P: 0.4524303
• 摩尔折射率: 94.1156 cm^3
• 极化性: 35.97377 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: -0.86
• LOG S: -2.21
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7