N-[2-(2-fluorophenyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 374607
• 分子式: C26H33FN2O3S
• 平均质量: 472.6152232
• 单一同位素质量: 472.21959215
• SMILES: N(C(Cc1c(F)cccc1)C1CCN(C(=O)COc2ccccc2)CC1)(C(=O)CCSC)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)COc1ccccc1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H33FN2O3S/c1-28(25(30)14-17-33-2)24(18-21-8-6-7-11-23(21)27)20-12-15-29(16-13-20)26(31)19-32-22-9-4-3-5-10-22/h3-11,20,24H,12-19H2,1-2H3
• InChIKey: RZLHXVFMSKCTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(phenoxyacetyl)-4-piperidinyl]ethyl}-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 16.586504
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.922015
• LogD (pH = 7.4): 3.9220152
• Log P: 3.9220152
• 摩尔折射率: 131.0971 cm^3
• 极化性: 50.78617 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9