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

• ChemBase编号: 462536
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: n1n(cc(n1)CN1CCN(C2Cc3c(C2)cccc3)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5/c1-2-8-21(9-3-1)27-17-20(23-24-27)16-25-10-12-26(13-11-25)22-14-18-6-4-5-7-19(18)15-22/h1-9,17,22H,10-16H2
• InChIKey: PREKPXXGRIWURB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85034835
• LogD (pH = 7.4): 2.6128738
• Log P: 3.6609666
• 摩尔折射率: 109.1947 cm^3
• 极化性: 42.33177 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.18
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4