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

• ChemBase编号: 338558
• 分子式: C19H28FNO4S
• 平均质量: 385.4933232
• 单一同位素质量: 385.1723076
• SMILES: S(=O)(=O)(C1(CC(=O)OCC)CCN(CC1)CC(C)C)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)CC(C)C)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H28FNO4S/c1-4-25-18(22)13-19(9-11-21(12-10-19)14-15(2)3)26(23,24)17-7-5-16(20)6-8-17/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: VXQFSBLNYRMFFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97019607
• LogD (pH = 7.4): 2.544501
• Log P: 2.8254
• 摩尔折射率: 99.4156 cm^3
• 极化性: 39.665195 Å^3
• 极化表面积: 63.68 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: 0
• Log P: 3.06
• LOG S: -2.36
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5