3-(2-methoxyethyl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 831186
• 分子式: C12H18N4O4
• 平均质量: 282.29572
• 单一同位素质量: 282.13280508
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)[nH]nnc1
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1[nH]nnc1)C(=O)O
• InChI: InChI=1S/C12H18N4O4/c1-20-6-4-12(11(18)19)3-2-5-16(8-12)10(17)9-7-13-15-14-9/h7H,2-6,8H2,1H3,(H,18,19)(H,13,14,15)
• InChIKey: NPJKKAPRJDUFTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(3H-1,2,3-triazole-4-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.762489
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2746258
• LogD (pH = 7.4): -4.8559732
• Log P: -0.44940352
• 摩尔折射率: 70.8615 cm^3
• 极化性: 26.337301 Å^3
• 极化表面积: 108.41 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: 6
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.42
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 5