N-(2-hydroxyethyl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 371039
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(C(=O)N(C(C)C)CCO)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: OCCN(C(=O)CC1N(CCNC1=O)CCc1ccccc1)C(C)C
• InChI: InChI=1S/C19H29N3O3/c1-15(2)22(12-13-23)18(24)14-17-19(25)20-9-11-21(17)10-8-16-6-4-3-5-7-16/h3-7,15,17,23H,8-14H2,1-2H3,(H,20,25)
• InChIKey: ZEGLBBBQFLOFCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-isopropyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-(2-hydroxyethyl)-N-isopropyl-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.397514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72801346
• LogD (pH = 7.4): 0.4826427
• Log P: 0.5771384
• 摩尔折射率: 97.7948 cm^3
• 极化性: 38.029327 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.18
• LOG S: -3.2
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8