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

• ChemBase编号: 740561
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H31N3O/c1-3-27-23-15-20-8-4-7-19(20)14-21(23)16-25-10-12-26(13-11-25)17-22-18(2)6-5-9-24-22/h5-6,9,14-15H,3-4,7-8,10-13,16-17H2,1-2H3
• InChIKey: SRTDDBJDUDOPSP-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-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.090958
• LogD (pH = 7.4): 3.7378826
• Log P: 4.070278
• 摩尔折射率: 111.7185 cm^3
• 极化性: 43.184597 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.11
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6