1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 396036
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: c1(n(cnc1)C)CN1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1cncn1C
• InChI: InChI=1S/C15H27N5/c1-17-5-3-14(4-6-17)20-9-7-19(8-10-20)12-15-11-16-13-18(15)2/h11,13-14H,3-10,12H2,1-2H3
• InChIKey: JEUSFQKGHZZLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(3-methylimidazol-4-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.1203213
• LogD (pH = 7.4): -2.184175
• Log P: -0.18622455
• 摩尔折射率: 83.8309 cm^3
• 极化性: 32.28469 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: -0.91
• LOG S: 0.56
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3