1-(dimethylsulfamoyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 382500
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(CC1)Oc1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C14H20N2O5S/c1-15(2)22(19,20)16-10-8-14(9-11-16,13(17)18)21-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,17,18)
• InChIKey: WMPQUDANWHUARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylsulfamoyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(dimethylsulfamoyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(dimethylamino)sulfonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4761062
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7531302
• LogD (pH = 7.4): -3.120713
• Log P: 0.26174203
• 摩尔折射率: 80.537 cm^3
• 极化性: 32.443314 Å^3
• 极化表面积: 87.15 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: 0.22
• LOG S: -2.7
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3