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

• ChemBase编号: 437634
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1c(nn(c1)C)C)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cn1nc(c(c1)S(=O)(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H21N3O4S/c1-12-16(11-19(2)18-12)25(23,24)20-9-3-4-15(10-20)13-5-7-14(8-6-13)17(21)22/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,21,22)
• InChIKey: BGBCSWVKHQSSKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0681944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14752227
• LogD (pH = 7.4): -1.5266489
• Log P: 1.5925847
• 摩尔折射率: 105.469 cm^3
• 极化性: 36.40445 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.94
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3