1-methyl-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazine-2-carboxylic acid

• ChemBase编号: 683767
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C1(N(CCN(C1)C/C(=C/c1ccccc1)/C)C)C(=O)O
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C16H22N2O2/c1-13(10-14-6-4-3-5-7-14)11-18-9-8-17(2)15(12-18)16(19)20/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,19,20)/b13-10+
• InChIKey: IEADVOWUGNDNET-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.81028694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4216672
• LogD (pH = 7.4): -0.43062794
• Log P: -0.41931197
• 摩尔折射率: 81.0813 cm^3
• 极化性: 31.414211 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4