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

• ChemBase编号: 535300
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(N2CCN(C(=O)CC3c4c(CC3)cccc4)CC2)ncccn1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H22N4O/c24-18(14-16-7-6-15-4-1-2-5-17(15)16)22-10-12-23(13-11-22)19-20-8-3-9-21-19/h1-5,8-9,16H,6-7,10-14H2
• InChIKey: GSLFTOMNVDMTEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5240827
• LogD (pH = 7.4): 2.5261755
• Log P: 2.5262022
• 摩尔折射率: 94.5287 cm^3
• 极化性: 35.517323 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: 3.06
• LOG S: -4.16
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3