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

• ChemBase编号: 360269
• 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)C(CC)CC)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)C(CC)CC)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H30FNO4S/c1-4-17(5-2)22-13-11-20(12-14-22,15-19(23)26-6-3)27(24,25)18-9-7-16(21)8-10-18/h7-10,17H,4-6,11-15H2,1-3H3
• InChIKey: PWYKTCRBIIQJDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3416568
• LogD (pH = 7.4): 3.0054438
• Log P: 3.3995247
• 摩尔折射率: 103.8868 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: 3.5
• LOG S: -2.51
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5