3-(2-methoxyethyl)-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylic acid

• ChemBase编号: 693070
• 分子式: C13H21N3O5S
• 平均质量: 331.38794
• 单一同位素质量: 331.12019179
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)S(=O)(=O)c1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C13H21N3O5S/c1-15-9-11(8-14-15)22(19,20)16-6-3-4-13(10-16,12(17)18)5-7-21-2/h8-9H,3-7,10H2,1-2H3,(H,17,18)
• InChIKey: XHROHGAVRPAQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(1-methylpyrazol-4-ylsulfonyl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinecarboxylic acid

理论计算性质

Provided by Chembridge

• LOG S: -1.33
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.13

JChem

• 摩尔折射率: 90.9225 cm^3
• 极化性: 31.408194 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.5615058
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0423026
• LogD (pH = 7.4): -3.4656754
• Log P: -0.10946227