1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 612164
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1C)CN1CCN(Cc2c(cc3c(c2)CCC3)OCC)CC1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C20H28N4O2/c1-3-25-19-12-17-6-4-5-16(17)11-18(19)13-23-7-9-24(10-8-23)14-20-21-15(2)26-22-20/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: PQVBGEDOKMKIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4107287
• LogD (pH = 7.4): 2.8686705
• Log P: 3.0603046
• 摩尔折射率: 103.9239 cm^3
• 极化性: 39.160862 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.94
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6