1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 849155
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C14H23N3O5S/c1-10-12(11(2)16-15-10)23(20,21)17-7-4-5-14(9-17,13(18)19)6-8-22-3/h4-9H2,1-3H3,(H,15,16)(H,18,19)
• InChIKey: YFASYIIZCISCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6779246
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7412422
• LogD (pH = 7.4): -3.2239842
• Log P: -0.047305092
• 摩尔折射率: 85.4477 cm^3
• 极化性: 33.15727 Å^3
• 极化表面积: 112.59 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: 1.2
• LOG S: -2.35
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 5