ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]acetate

• ChemBase编号: 485617
• 分子式: C21H26FNO4S2
• 平均质量: 439.5638432
• 单一同位素质量: 439.12872854
• SMILES: S(=O)(=O)(C1(CC(=O)OCC)CCN(Cc2sc(cc2)C)CC1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)Cc1ccc(s1)C)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H26FNO4S2/c1-3-27-20(24)14-21(29(25,26)19-8-5-17(22)6-9-19)10-12-23(13-11-21)15-18-7-4-16(2)28-18/h4-9H,3,10-15H2,1-2H3
• InChIKey: XWZDKELYSODQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]acetate
• IUPAC传统名: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]acetate
• 别名: ethyl {4-[(4-fluorophenyl)sulfonyl]-1-[(5-methyl-2-thienyl)methyl]-4-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4661183
• LogD (pH = 7.4): 3.7488337
• Log P: 3.8643122
• 摩尔折射率: 112.2302 cm^3
• 极化性: 44.17106 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: 3.71
• LOG S: -3.51
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6