(1H-imidazol-2-ylmethyl)({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 344574
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNCc2ncc[nH]2)cccn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNCc1ncc[nH]1
• InChI: InChI=1S/C21H26N6/c1-17-5-2-3-7-19(17)26-11-13-27(14-12-26)21-18(6-4-8-25-21)15-22-16-20-23-9-10-24-20/h2-10,22H,11-16H2,1H3,(H,23,24)
• InChIKey: XKFKIUZSRIWICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: (1H-imidazol-2-ylmethyl)({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)amine

理论计算性质

JChem

• Acid pKa: 12.623377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6427002
• LogD (pH = 7.4): 2.8386493
• Log P: 2.9472544
• 摩尔折射率: 110.3754 cm^3
• 极化性: 41.327553 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -4.09
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 6