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

• ChemBase编号: 830040
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(/C=C/C(C)(C)C)C(=O)O)CCN(c2ccncc2)CC1
• Canonical SMILES: OC(=O)C(N1CCN(CC1)c1ccncc1)/C=C/C(C)(C)C
• InChI: InChI=1S/C17H25N3O2/c1-17(2,3)7-4-15(16(21)22)20-12-10-19(11-13-20)14-5-8-18-9-6-14/h4-9,15H,10-13H2,1-3H3,(H,21,22)/b7-4+
• InChIKey: OGALTEPNCHVVDX-QPJJXVBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2699826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23060128
• LogD (pH = 7.4): 1.2471074
• Log P: 1.2385781
• 摩尔折射率: 88.6706 cm^3
• 极化性: 33.729237 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 3.27
• LOG S: -6.28
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5