2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]acetic acid

• ChemBase编号: 5615
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: c1(ccc(cc1)S(=O)(=O)NCC(=O)O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)
• InChIKey: GNSLACGSDSJAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]acetic acid
• IUPAC传统名: 4-(4-phenylpiperidin-1-yl)benzenesulfonamidoacetic acid
• 别名: [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID

登记号

• PubChem SID: 160969043; 99444457
• PubChem CID: 1948

理论计算性质

JChem

• Acid pKa: 2.611896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.05884698
• LogD (pH = 7.4): -0.8301576
• Log P: 1.967969
• 摩尔折射率: 100.4114 cm^3
• 极化性: 38.949738 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.14
• LOG S: -4.47
• 溶解度: 1.27e-02 g/l

详细说明

DrugBank - DB07986

Drug information: experimental