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

• ChemBase编号: 339579
• 分子式: C20H30FNO4S
• 平均质量: 399.5199032
• 单一同位素质量: 399.18795767
• SMILES: S(=O)(=O)(C1(CC(=O)OCC)CCN(CC1)CCC(C)C)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)CCC(C)C)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H30FNO4S/c1-4-26-19(23)15-20(10-13-22(14-11-20)12-9-16(2)3)27(24,25)18-7-5-17(21)6-8-18/h5-8,16H,4,9-15H2,1-3H3
• InChIKey: ARFQCISGVLNWIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2048299
• LogD (pH = 7.4): 2.8404043
• Log P: 3.192015
• 摩尔折射率: 104.0936 cm^3
• 极化性: 41.49885 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.83
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6