1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 780877
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(N2CCN(c3ncccc3C)CC2)ncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H28N6O/c1-17-4-3-6-23-20(17)26-14-12-25(13-15-26)19-16-18(5-7-22-19)21(28)27-10-8-24(2)9-11-27/h3-7,16H,8-15H2,1-2H3
• InChIKey: VXEFJAJYRNUDLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-methyl-4-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]isonicotinoyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3043463
• LogD (pH = 7.4): 2.0142338
• Log P: 2.231633
• 摩尔折射率: 113.3115 cm^3
• 极化性: 41.64656 Å^3
• 极化表面积: 55.81 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: 0
• Log P: 0.43
• LOG S: -2.34
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3