5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 533688
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H28N4/c1-23(2)21-8-7-17(15-22-21)16-24-9-11-25(12-10-24)20-13-18-5-3-4-6-19(18)14-20/h3-8,15,20H,9-14,16H2,1-2H3
• InChIKey: DSTWGAYPHDRKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25455722
• LogD (pH = 7.4): 2.0609066
• Log P: 3.359381
• 摩尔折射率: 105.5834 cm^3
• 极化性: 40.051815 Å^3
• 极化表面积: 22.61 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: 2.38
• LOG S: -2.68
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4