2-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 570662
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(nc2c([nH]1)cccc2)CN1C(CCN2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H31N5/c1-23-12-14-24(15-13-23)11-9-17-6-4-5-10-25(17)16-20-21-18-7-2-3-8-19(18)22-20/h2-3,7-8,17H,4-6,9-16H2,1H3,(H,21,22)
• InChIKey: ADCMUJGPSQXVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.481023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0396318
• LogD (pH = 7.4): 0.3307919
• Log P: 2.1099243
• 摩尔折射率: 103.585 cm^3
• 极化性: 41.7722 Å^3
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.47
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5