2-{4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 730050
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H27N3O2/c1-2-20-18(23)14-21-9-11-22(12-10-21)19(24)13-16-8-7-15-5-3-4-6-17(15)16/h3-6,16H,2,7-14H2,1H3,(H,20,23)
• InChIKey: XMXDMUQTSWSOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-[4-(2,3-dihydro-1H-inden-1-ylacetyl)-1-piperazinyl]-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.522204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7435221
• LogD (pH = 7.4): 1.1235124
• Log P: 1.1313312
• 摩尔折射率: 94.972 cm^3
• 极化性: 36.67434 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.8
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5