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

• ChemBase编号: 698179
• 分子式: C20H24FNO5S
• 平均质量: 409.4716632
• 单一同位素质量: 409.13592209
• SMILES: S(=O)(=O)(C1(CC(=O)OCC)CCN(Cc2occc2)CC1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)Cc1ccco1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FNO5S/c1-2-26-19(23)14-20(28(24,25)18-7-5-16(21)6-8-18)9-11-22(12-10-20)15-17-4-3-13-27-17/h3-8,13H,2,9-12,14-15H2,1H3
• InChIKey: LDBFULOXQQGGCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.588162
• LogD (pH = 7.4): 2.3393006
• Log P: 2.3658166
• 摩尔折射率: 102.6749 cm^3
• 极化性: 40.638878 Å^3
• 极化表面积: 76.82 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: 2.74
• LOG S: -2.2
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6