1-[4-(hydroxymethyl)benzoyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 746285
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1ccc(cc1)CO)C(=O)O
• InChI: InChI=1S/C17H23NO5/c1-23-10-8-17(16(21)22)7-2-9-18(12-17)15(20)14-5-3-13(11-19)4-6-14/h3-6,19H,2,7-12H2,1H3,(H,21,22)
• InChIKey: RIVSLWVNTWIOPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)benzoyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(hydroxymethyl)benzoyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[4-(hydroxymethyl)benzoyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.062834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5093254
• LogD (pH = 7.4): -2.181995
• Log P: 0.9399374
• 摩尔折射率: 85.7555 cm^3
• 极化性: 32.719044 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -1.08
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6