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

• ChemBase编号: 596760
• 分子式: C21H27N3
• 平均质量: 321.45918
• 单一同位素质量: 321.22049788
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3/c1-2-17-7-8-20(22-15-17)16-23-9-11-24(12-10-23)21-13-18-5-3-4-6-19(18)14-21/h3-8,15,21H,2,9-14,16H2,1H3
• InChIKey: JELLQEPIOKPLCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7665626
• LogD (pH = 7.4): 2.5396821
• Log P: 3.6963415
• 摩尔折射率: 99.9613 cm^3
• 极化性: 38.85328 Å^3
• 极化表面积: 19.37 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: 2.69
• LOG S: -1.53
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4