3-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 848438
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N3O4S/c1-2-19-12-16(10-18-19)25(23,24)20-8-4-7-15(11-20)13-5-3-6-14(9-13)17(21)22/h3,5-6,9-10,12,15H,2,4,7-8,11H2,1H3,(H,21,22)
• InChIKey: NYLHKLAKMYXJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-[1-(1-ethylpyrazol-4-ylsulfonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0410166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34780574
• LogD (pH = 7.4): -1.3170942
• Log P: 1.8180226
• 摩尔折射率: 105.6261 cm^3
• 极化性: 36.48105 Å^3
• 极化表面积: 92.5 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.0
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4