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

• ChemBase编号: 512363
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H22N4O/c24-19(13-16-6-5-15-3-1-2-4-17(15)16)23-11-9-22(10-12-23)18-14-20-7-8-21-18/h1-4,7-8,14,16H,5-6,9-13H2
• InChIKey: WAEBIUJZYCAGME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9299314
• LogD (pH = 7.4): 1.930038
• Log P: 1.9300393
• 摩尔折射率: 93.9181 cm^3
• 极化性: 35.514023 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.37
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3