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

• ChemBase编号: 331747
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)CC1N(CCc2ccccc2)CCNC1=O)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-19(2,14-23)13-21-17(24)12-16-18(25)20-9-11-22(16)10-8-15-6-4-3-5-7-15/h3-7,16,23H,8-14H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: FRPLSPIZLUNFPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.329552
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7786334
• LogD (pH = 7.4): 0.49813622
• Log P: 0.61171424
• 摩尔折射率: 97.3554 cm^3
• 极化性: 38.029327 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.0
• LOG S: -1.15
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8