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

• ChemBase编号: 578761
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1CC(N(CC1)C)C
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCN(C(C1)C)C
• InChI: InChI=1S/C18H28N2O/c1-4-21-18-11-16-7-5-6-15(16)10-17(18)13-20-9-8-19(3)14(2)12-20/h10-11,14H,4-9,12-13H2,1-3H3
• InChIKey: HFGYBFQJBNLYRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.54645824
• LogD (pH = 7.4): 2.3052747
• Log P: 3.3851595
• 摩尔折射率: 89.1626 cm^3
• 极化性: 34.563858 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.84
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4