1-(2,3-dihydro-1H-inden-2-yl)-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazine

• ChemBase编号: 737752
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(nc(n2c1cccc2)C)CN1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4/c1-17-23-21(22-8-4-5-9-26(17)22)16-24-10-12-25(13-11-24)20-14-18-6-2-3-7-19(18)15-20/h2-9,20H,10-16H2,1H3
• InChIKey: KUSZKJMRBGVEER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazine
• 别名: 1-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-3-methylimidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7460997
• LogD (pH = 7.4): 0.94300663
• Log P: 2.5172486
• 摩尔折射率: 107.1954 cm^3
• 极化性: 41.542614 Å^3
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.7
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 3