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

• ChemBase编号: 688774
• 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(N3CC(C(=O)OCC)CCC3)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H32FN3O4S/c1-2-33-25(30)19-5-4-14-29(18-19)22-12-15-28(16-13-22)23-7-3-6-21(17-23)27-34(31,32)24-10-8-20(26)9-11-24/h3,6-11,17,19,22,27H,2,4-5,12-16,18H2,1H3
• InChIKey: KMUSZBRHQINVQP-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-3-carboxylate
• IUPAC传统名: ethyl 1-{1-[3-(4-fluorobenzenesulfonamido)phenyl]piperidin-4-yl}piperidine-3-carboxylate
• 别名: ethyl 1'-(3-{[(4-fluorophenyl)sulfonyl]amino}phenyl)-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.965232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2581918
• LogD (pH = 7.4): 1.7627556
• Log P: 2.4349656
• 摩尔折射率: 130.7319 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: 4.45
• LOG S: -5.58
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5