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

• ChemBase编号: 494791
• 分子式: C19H26FNO4S
• 平均质量: 383.4774432
• 单一同位素质量: 383.15665754
• SMILES: S(=O)(=O)(C1(CC(=O)OCC)CCN(CC1)C1CCC1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)C1CCC1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FNO4S/c1-2-25-18(22)14-19(10-12-21(13-11-19)16-4-3-5-16)26(23,24)17-8-6-15(20)7-9-17/h6-9,16H,2-5,10-14H2,1H3
• InChIKey: CNSQWEQHHRXWEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-cyclobutyl-4-(4-fluorobenzenesulfonyl)piperidin-4-yl]acetate
• IUPAC传统名: ethyl 2-[1-cyclobutyl-4-(4-fluorobenzenesulfonyl)piperidin-4-yl]acetate
• 别名: ethyl {1-cyclobutyl-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): 1.0286354
• LogD (pH = 7.4): 2.3590448
• Log P: 2.49123
• 摩尔折射率: 97.4836 cm^3
• 极化性: 38.94872 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.43
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5