1-(dimethylsulfamoyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 521280
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1)N(C)C
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C15H22N2O5S/c1-12-5-4-6-13(11-12)22-15(14(18)19)7-9-17(10-8-15)23(20,21)16(2)3/h4-6,11H,7-10H2,1-3H3,(H,18,19)
• InChIKey: PVIKAYGNSATZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylsulfamoyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(dimethylsulfamoyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(dimethylamino)sulfonyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5637007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1553854
• LogD (pH = 7.4): -2.5802667
• Log P: 0.7751634
• 摩尔折射率: 85.5782 cm^3
• 极化性: 34.198574 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: 0.68
• LOG S: -1.88
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3