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

• ChemBase编号: 753582
• 分子式: C14H19FN2O5S
• 平均质量: 346.3744632
• 单一同位素质量: 346.09987094
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1)N(C)C
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C14H19FN2O5S/c1-16(2)23(20,21)17-8-6-14(7-9-17,13(18)19)22-12-5-3-4-11(15)10-12/h3-5,10H,6-9H2,1-2H3,(H,18,19)
• InChIKey: PYCFUAULQKGSRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.406479
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6771957
• LogD (pH = 7.4): -2.9968946
• Log P: 0.40444395
• 摩尔折射率: 80.7534 cm^3
• 极化性: 32.211296 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: 0.32
• LOG S: -2.91
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3