ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-(oxolan-3-ylmethyl)piperidin-4-yl]acetate

• ChemBase编号: 572855
• 分子式: C20H28FNO5S
• 平均质量: 413.5034232
• 单一同位素质量: 413.16722222
• SMILES: S(=O)(=O)(C1(CC(=O)OCC)CCN(CC2COCC2)CC1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)CC1COCC1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FNO5S/c1-2-27-19(23)13-20(28(24,25)18-5-3-17(21)4-6-18)8-10-22(11-9-20)14-16-7-12-26-15-16/h3-6,16H,2,7-15H2,1H3
• InChIKey: JJLJOGIFYQLBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-(oxolan-3-ylmethyl)piperidin-4-yl]acetate
• IUPAC传统名: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-(oxolan-3-ylmethyl)piperidin-4-yl]acetate
• 别名: ethyl [4-[(4-fluorophenyl)sulfonyl]-1-(tetrahydro-3-furanylmethyl)-4-piperidinyl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.36458135
• LogD (pH = 7.4): 1.2612345
• Log P: 1.5998718
• 摩尔折射率: 104.2651 cm^3
• 极化性: 41.50931 Å^3
• 极化表面积: 72.91 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: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.55
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6