ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]acetate

• ChemBase编号: 754646
• 分子式: C20H26FN3O4S
• 平均质量: 423.5015432
• 单一同位素质量: 423.16280555
• SMILES: S(=O)(=O)(C1(CC(=O)OCC)CCN(Cc2cn(nc2)C)CC1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)Cc1cnn(c1)C)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O4S/c1-3-28-19(25)12-20(29(26,27)18-6-4-17(21)5-7-18)8-10-24(11-9-20)15-16-13-22-23(2)14-16/h4-7,13-14H,3,8-12,15H2,1-2H3
• InChIKey: XJXXWIAPAJUGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]acetate
• IUPAC传统名: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]acetate
• 别名: ethyl {4-[(4-fluorophenyl)sulfonyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0995498
• LogD (pH = 7.4): 1.7157136
• Log P: 1.73343
• 摩尔折射率: 119.1874 cm^3
• 极化性: 42.337944 Å^3
• 极化表面积: 81.5 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: 7
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.31
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6