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

• ChemBase编号: 725762
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C20H31N3O/c1-2-24-20-13-17-5-3-4-16(17)12-18(20)15-22-8-10-23(11-9-22)19-6-7-21-14-19/h12-13,19,21H,2-11,14-15H2,1H3
• InChIKey: FUOXFKHAIJYKRI-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-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6867394
• LogD (pH = 7.4): -0.809401
• Log P: 2.552383
• 摩尔折射率: 100.0348 cm^3
• 极化性: 39.040733 Å^3
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.31
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 5