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

• ChemBase编号: 249462
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1C)C)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)c1cc(cc(c1C)C)C(=O)O
• InChI: InChI=1S/C15H21NO4S/c1-10-4-6-16(7-5-10)21(19,20)14-9-13(15(17)18)8-11(2)12(14)3/h8-10H,4-7H2,1-3H3,(H,17,18)
• InChIKey: LETYSSRRWOHJQM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01417121
• PubChem SID: 164305372
• PubChem CID: 4962403

理论计算性质

• Acid pKa: 3.9768422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3167121
• LogD (pH = 7.4): -0.32376212
• Log P: 2.8484397
• 摩尔折射率: 82.0385 cm^3
• 极化性: 31.817175 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: 176 - 178°C
• 疏水性(logP): 3.915

产品相关信息

• 纯度: 95%