N-[2-(4-fluorophenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 648431
• 分子式: C26H33FN2O2S2
• 平均质量: 488.6808232
• 单一同位素质量: 488.19674853
• SMILES: N(C(C1CCN(C(=O)CSc2ccccc2)CC1)Cc1ccc(F)cc1)(C(=O)CCSC)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)CSc1ccccc1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C26H33FN2O2S2/c1-28(25(30)14-17-32-2)24(18-20-8-10-22(27)11-9-20)21-12-15-29(16-13-21)26(31)19-33-23-6-4-3-5-7-23/h3-11,21,24H,12-19H2,1-2H3
• InChIKey: ZNZJDKCDRSXDNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.848284
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3965697
• LogD (pH = 7.4): 4.3965697
• Log P: 4.3965697
• 摩尔折射率: 137.5404 cm^3
• 极化性: 53.14831 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.73
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 9