4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 818558
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: C1(N(CCN(C1)Cc1cc(c(cc1)OC)O)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C14H20N2O4/c1-15-5-6-16(9-11(15)14(18)19)8-10-3-4-13(20-2)12(17)7-10/h3-4,7,11,17H,5-6,8-9H2,1-2H3,(H,18,19)
• InChIKey: KJEFPVGHQGYTTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(3-hydroxy-4-methoxybenzyl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.40944338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7382807
• LogD (pH = 7.4): -1.7572136
• Log P: -1.7384497
• 摩尔折射率: 74.9248 cm^3
• 极化性: 29.19879 Å^3
• 极化表面积: 73.24 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: 6
• 质子供体: 2
• Log P: -0.35
• LOG S: -3.02
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4