1-(1H-imidazol-2-ylmethyl)-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 393911
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: N1(C2CCN(CC2)C)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C14H25N5/c1-17-6-2-13(3-7-17)19-10-8-18(9-11-19)12-14-15-4-5-16-14/h4-5,13H,2-3,6-12H2,1H3,(H,15,16)
• InChIKey: UJYDASYYGWFSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• Acid pKa: 12.618611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1156416
• LogD (pH = 7.4): -2.132517
• Log P: -0.2567353
• 摩尔折射率: 78.3837 cm^3
• 极化性: 30.523882 Å^3
• 极化表面积: 38.4 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: 1
• Log P: -0.12
• LOG S: -0.01
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 3