(3E)-5,5-dimethyl-2-[4-(pyrazin-2-yl)piperazin-1-yl]hex-3-enoic acid

• ChemBase编号: 776178
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(c2nccnc2)CCN(C(/C=C/C(C)(C)C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(N1CCN(CC1)c1nccnc1)/C=C/C(C)(C)C
• InChI: InChI=1S/C16H24N4O2/c1-16(2,3)5-4-13(15(21)22)19-8-10-20(11-9-19)14-12-17-6-7-18-14/h4-7,12-13H,8-11H2,1-3H3,(H,21,22)/b5-4+
• InChIKey: HVBUAVVTJMAMLC-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-5,5-dimethyl-2-[4-(pyrazin-2-yl)piperazin-1-yl]hex-3-enoic acid
• IUPAC传统名: (3E)-5,5-dimethyl-2-[4-(pyrazin-2-yl)piperazin-1-yl]hex-3-enoic acid
• 别名: (3E)-5,5-dimethyl-2-(4-pyrazin-2-ylpiperazin-1-yl)hex-3-enoic acid

理论计算性质

JChem

• Acid pKa: 2.9695911
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39576876
• LogD (pH = 7.4): -1.2106473
• Log P: -0.36369517
• 摩尔折射率: 86.8272 cm^3
• 极化性: 32.847477 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.86
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5