1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 503407
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: c1(ncnn1CC)CN1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ncnn1CC)C(=O)O
• InChI: InChI=1S/C14H24N4O3/c1-3-18-12(15-11-16-18)9-17-7-4-5-14(10-17,13(19)20)6-8-21-2/h11H,3-10H2,1-2H3,(H,19,20)
• InChIKey: ITAXAQCGTQFFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.24323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1733541
• LogD (pH = 7.4): -2.3505685
• Log P: -2.1755667
• 摩尔折射率: 90.7636 cm^3
• 极化性: 30.328382 Å^3
• 极化表面积: 80.48 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: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -3.89
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7