ethyl 1-{1-[3-(4-fluorobenzenesulfonamido)phenyl]piperidin-4-yl}piperidine-4-carboxylate

• ChemBase编号: 384591
• 分子式: C25H32FN3O4S
• 平均质量: 489.6026832
• 单一同位素质量: 489.20975574
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(N3CCC(C(=O)OCC)CC3)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H32FN3O4S/c1-2-33-25(30)19-10-14-28(15-11-19)22-12-16-29(17-13-22)23-5-3-4-21(18-23)27-34(31,32)24-8-6-20(26)7-9-24/h3-9,18-19,22,27H,2,10-17H2,1H3
• InChIKey: PEEHOAQOBXXXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[3-(4-fluorobenzenesulfonamido)phenyl]piperidin-4-yl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{1-[3-(4-fluorobenzenesulfonamido)phenyl]piperidin-4-yl}piperidine-4-carboxylate
• 别名: ethyl 1'-(3-{[(4-fluorophenyl)sulfonyl]amino}phenyl)-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 7.9367557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24037057
• LogD (pH = 7.4): 1.8449364
• Log P: 2.2240138
• 摩尔折射率: 130.8859 cm^3
• 极化性: 50.790188 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.55
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5