2-(2,3-dihydro-1H-indol-1-yl)-1-(piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase编号: 261637
• 分子式: C14H20ClN3O
• 平均质量: 281.7811
• 单一同位素质量: 281.12948996
• SMILES: N1(CC(=O)N2CCNCC2)c2c(CC1)cccc2.Cl
• Canonical SMILES: O=C(N1CCNCC1)CN1CCc2c1cccc2.Cl
• InChI: InChI=1S/C14H19N3O.ClH/c18-14(16-9-6-15-7-10-16)11-17-8-5-12-3-1-2-4-13(12)17;/h1-4,15H,5-11H2;1H
• InChIKey: QIMBVPJFTJJRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-1-(piperazin-1-yl)ethan-1-one hydrochloride
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-1-(piperazin-1-yl)ethanone hydrochloride
• 别名: 2-(2,3-dihydro-1H-indol-1-yl)-1-(piperazin-1-yl)ethan-1-one hydrochloride

登记号

• MDL号: MFCD12912943
• PubChem SID: 164317547
• PubChem CID: 45791855

理论计算性质

• LogD (pH = 7.4): 0.14285098
• Log P: 0.70364267
• 摩尔折射率: 72.2518 cm^3
• 极化性: 27.397804 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 18.553974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5711914

分子性质

理化性质

• 疏水性(logP): 2.022

产品相关信息

• 纯度: 95%