1-(3-methylpyridin-2-yl)-4-[(6-phenylpyridin-3-yl)methyl]piperazine

• ChemBase编号: 539425
• 分子式: C22H24N4
• 平均质量: 344.45276
• 单一同位素质量: 344.20009679
• SMILES: N1(c2ncccc2C)CCN(Cc2cnc(c3ccccc3)cc2)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1ccc(nc1)c1ccccc1
• InChI: InChI=1S/C22H24N4/c1-18-6-5-11-23-22(18)26-14-12-25(13-15-26)17-19-9-10-21(24-16-19)20-7-3-2-4-8-20/h2-11,16H,12-15,17H2,1H3
• InChIKey: KOGJSRPEIKYLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-[(6-phenylpyridin-3-yl)methyl]piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-[(6-phenylpyridin-3-yl)methyl]piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-[(6-phenyl-3-pyridinyl)methyl]piperazine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.49
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.1288729
• LogD (pH = 7.4): 4.0563526
• Log P: 4.358492
• 摩尔折射率: 106.9544 cm^3
• 极化性: 42.079887 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4