3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 821163
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21N3O4S/c1-11-16(12(2)19-18-11)25(23,24)20-8-4-7-15(10-20)13-5-3-6-14(9-13)17(21)22/h3,5-6,9,15H,4,7-8,10H2,1-2H3,(H,18,19)(H,21,22)
• InChIKey: BBRFEJNSDSZFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-[1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0461307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1980869
• LogD (pH = 7.4): -1.466751
• Log P: 1.5768349
• 摩尔折射率: 95.4027 cm^3
• 极化性: 36.40718 Å^3
• 极化表面积: 103.36 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: 2
• Log P: 3.06
• LOG S: -4.46
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 3