4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase编号: 113646
• 分子式: C14H19NO4S
• 平均质量: 297.36996
• 单一同位素质量: 297.10347909
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H19NO4S/c1-10-7-11(2)9-15(8-10)20(18,19)13-5-3-12(4-6-13)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)
• InChIKey: RDLUCWBSZMWQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC传统名: 4-(3,5-dimethylpiperidin-1-ylsulfonyl)benzoic acid
• 别名: 4-[(3,5-Dimethylpiperidin-1-yl)sulfonyl]benzoic acid; 4-(3,5-Dimethyl-piperidine-1-sulfonyl)-benzoic acid

登记号

• MDL号: MFCD03030133
• PubChem SID: 162100178
• PubChem CID: 2770972

理论计算性质

• Acid pKa: 3.534264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3058133
• LogD (pH = 7.4): -1.1003435
• Log P: 2.2645235
• 摩尔折射率: 76.3507 cm^3
• 极化性: 30.1323 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 275 - 277°C
• 分配系数: 2.019
• 疏水性(logP): 3.486

产品相关信息

• 纯度: 95%; 95+%