N-[3-(4-fluorophenoxy)phenyl]-4-{[(2-hydroxyphenyl)methyl]amino}piperidine-1-sulfonamide

• ChemBase编号: 4193
• 分子式: C24H26FN3O4S
• 平均质量: 471.5443432
• 单一同位素质量: 471.16280555
• SMILES: c1cccc(c1O)CNC1CCN(CC1)S(=O)(=O)Nc1cc(ccc1)Oc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Oc1cccc(c1)NS(=O)(=O)N1CCC(CC1)NCc1ccccc1O
• InChI: InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2
• InChIKey: JHHBGNIRSUTQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenoxy)phenyl]-4-{[(2-hydroxyphenyl)methyl]amino}piperidine-1-sulfonamide
• IUPAC传统名: N-[3-(4-fluorophenoxy)phenyl]-4-{[(2-hydroxyphenyl)methyl]amino}piperidine-1-sulfonamide
• 别名: 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE

登记号

• PubChem SID: 46508738; 160967625
• PubChem CID: 5287728

理论计算性质

JChem

• Acid pKa: 8.103193
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.07302014
• LogD (pH = 7.4): 1.1630342
• Log P: 1.8614621
• 摩尔折射率: 124.5164 cm^3
• 极化性: 48.814198 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.37
• LOG S: -4.23
• 溶解度: 2.80e-02 g/l

详细说明

DrugBank - DB04632

Drug information: experimental