3-(2-methoxyethyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine-3-carboxylic acid

• ChemBase编号: 741178
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1nnnn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H21N5O3/c1-24-11-9-16(14(22)23)8-5-10-20(12-16)15-17-18-19-21(15)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,22,23)
• InChIKey: JMBDPXZKOFBXCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-(1-phenyl-1H-tetrazol-5-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0505257
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7779684
• LogD (pH = 7.4): -0.89036787
• Log P: 2.239013
• 摩尔折射率: 90.9046 cm^3
• 极化性: 33.88087 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.21
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6