2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 571524
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(N1CCN(CC1)CCO)CC1c2c(CC1)cccc2
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H24N2O2/c20-12-11-18-7-9-19(10-8-18)17(21)13-15-6-5-14-3-1-2-4-16(14)15/h1-4,15,20H,5-13H2
• InChIKey: CLWHIGXAPVLBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
• 别名: 2-[4-(2,3-dihydro-1H-inden-1-ylacetyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20630054
• LogD (pH = 7.4): 1.0747612
• Log P: 1.1897044
• 摩尔折射率: 83.7122 cm^3
• 极化性: 32.401764 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4