2-(2,3-dihydro-1H-inden-1-yl)-N-[2-oxo-2-(piperazin-1-yl)ethyl]acetamide

• ChemBase编号: 344027
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)CNC(=O)CC2c3c(CC2)cccc3)CCNCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCC(=O)N1CCNCC1
• InChI: InChI=1S/C17H23N3O2/c21-16(19-12-17(22)20-9-7-18-8-10-20)11-14-6-5-13-3-1-2-4-15(13)14/h1-4,14,18H,5-12H2,(H,19,21)
• InChIKey: GJQZEIBYCNRTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-oxo-2-(piperazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-oxo-2-(piperazin-1-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-oxo-2-piperazin-1-ylethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.269982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8833587
• LogD (pH = 7.4): -0.16931711
• Log P: 0.39147526
• 摩尔折射率: 84.9287 cm^3
• 极化性: 32.992683 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.18
• LOG S: -2.41
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4