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

• ChemBase编号: 746870
• 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(CC(C)(C)C)CC1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)CC(C)(C)C)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H30FNO4S/c1-5-26-18(23)14-20(10-12-22(13-11-20)15-19(2,3)4)27(24,25)17-8-6-16(21)7-9-17/h6-9H,5,10-15H2,1-4H3
• InChIKey: FKQKBZNNPNCHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorobenzenesulfonyl)piperidin-4-yl]acetate
• IUPAC传统名: ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorobenzenesulfonyl)piperidin-4-yl]acetate
• 别名: ethyl {1-(2,2-dimethylpropyl)-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): 1.4814572
• LogD (pH = 7.4): 2.9828424
• Log P: 3.2034009
• 摩尔折射率: 103.8137 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.48
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6