1-(1H-imidazol-2-ylmethyl)-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 692260
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: N1(c2c(cncc2)C)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)Cc1[nH]ccn1
• InChI: InChI=1S/C14H19N5/c1-12-10-15-3-2-13(12)19-8-6-18(7-9-19)11-14-16-4-5-17-14/h2-5,10H,6-9,11H2,1H3,(H,16,17)
• InChIKey: DQKKHYHOGNYOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-(3-methylpyridin-4-yl)piperazine
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-(3-methylpyridin-4-yl)piperazine

理论计算性质

JChem

• Acid pKa: 12.618595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90675586
• LogD (pH = 7.4): -0.05654814
• Log P: 0.90332776
• 摩尔折射率: 76.3154 cm^3
• 极化性: 28.741304 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.04
• LOG S: -0.96
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3