4-(2-fluoro-5-methylphenoxy)-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase编号: 581166
• 分子式: C17H20FN3O5S
• 平均质量: 397.4212032
• 单一同位素质量: 397.11076998
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CCC(Oc2c(ccc(c2)C)F)(C(=O)O)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)S(=O)(=O)c1cnn(c1)C)C(=O)O)F
• InChI: InChI=1S/C17H20FN3O5S/c1-12-3-4-14(18)15(9-12)26-17(16(22)23)5-7-21(8-6-17)27(24,25)13-10-19-20(2)11-13/h3-4,9-11H,5-8H2,1-2H3,(H,22,23)
• InChIKey: CVPVUBPKXIDNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-(1-methylpyrazol-4-ylsulfonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0739083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.92678404
• LogD (pH = 7.4): -1.9963228
• Log P: 1.4689537
• 摩尔折射率: 106.2789 cm^3
• 极化性: 36.9247 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.48
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4