1-[(3-carboxy-4-hydroxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylic acid

• ChemBase编号: 694991
• 分子式: C17H23NO6
• 平均质量: 337.36762
• 单一同位素质量: 337.15253746
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(C(=O)O)(CC1)CCOC)O
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc(c(c1)C(=O)O)O)C(=O)O
• InChI: InChI=1S/C17H23NO6/c1-24-9-6-17(16(22)23)4-7-18(8-5-17)11-12-2-3-14(19)13(10-12)15(20)21/h2-3,10,19H,4-9,11H2,1H3,(H,20,21)(H,22,23)
• InChIKey: BWIGNGFHRDEROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-carboxy-4-hydroxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-carboxy-4-hydroxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylic acid
• 别名: 1-(3-carboxy-4-hydroxybenzyl)-4-(2-methoxyethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2802837
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.1734593
• LogD (pH = 7.4): -3.7769992
• Log P: -0.6410847
• 摩尔折射率: 88.0016 cm^3
• 极化性: 33.75179 Å^3
• 极化表面积: 107.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.58
• LOG S: -4.5
• 极化表面积: 107.3 Å^2
• 可自由旋转的化学键: 7