methyl 4-{4-[3-(dimethylamino)pyrazin-2-yl]piperazin-1-yl}benzoate

• ChemBase编号: 846679
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c(nccn1)N(C)C)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1nccnc1N(C)C
• InChI: InChI=1S/C18H23N5O2/c1-21(2)16-17(20-9-8-19-16)23-12-10-22(11-13-23)15-6-4-14(5-7-15)18(24)25-3/h4-9H,10-13H2,1-3H3
• InChIKey: IJADNDJMSRRZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[3-(dimethylamino)pyrazin-2-yl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[3-(dimethylamino)pyrazin-2-yl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[3-(dimethylamino)-2-pyrazinyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6840255
• LogD (pH = 7.4): 2.684613
• Log P: 2.6846204
• 摩尔折射率: 99.8023 cm^3
• 极化性: 36.298454 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 2.94
• LOG S: -4.2
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5