ethyl 2-({1-[3-(4-fluorobenzenesulfonamido)phenyl]piperidin-4-yl}(methyl)amino)acetate

• ChemBase编号: 771602
• 分子式: C22H28FN3O4S
• 平均质量: 449.5388232
• 单一同位素质量: 449.17845561
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(N(CC(=O)OCC)C)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CN(C1CCN(CC1)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H28FN3O4S/c1-3-30-22(27)16-25(2)19-11-13-26(14-12-19)20-6-4-5-18(15-20)24-31(28,29)21-9-7-17(23)8-10-21/h4-10,15,19,24H,3,11-14,16H2,1-2H3
• InChIKey: LEBBQPSKNQZDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({1-[3-(4-fluorobenzenesulfonamido)phenyl]piperidin-4-yl}(methyl)amino)acetate
• IUPAC传统名: ethyl 2-({1-[3-(4-fluorobenzenesulfonamido)phenyl]piperidin-4-yl}(methyl)amino)acetate
• 别名: ethyl N-[1-(3-{[(4-fluorophenyl)sulfonyl]amino}phenyl)-4-piperidinyl]-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 8.020057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0046338
• LogD (pH = 7.4): 2.4110837
• Log P: 2.380986
• 摩尔折射率: 118.5886 cm^3
• 极化性: 46.005516 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.29
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6