N-[2-(2,4-difluorophenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]-N-methylpropanamide

• ChemBase编号: 373337
• 分子式: C25H30F2N2O2S
• 平均质量: 460.5797064
• 单一同位素质量: 460.19960565
• SMILES: C(N(C(=O)CC)C)(Cc1c(cc(cc1)F)F)C1CCN(C(=O)CSc2ccccc2)CC1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)CSc1ccccc1)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C25H30F2N2O2S/c1-3-24(30)28(2)23(15-19-9-10-20(26)16-22(19)27)18-11-13-29(14-12-18)25(31)17-32-21-7-5-4-6-8-21/h4-10,16,18,23H,3,11-15,17H2,1-2H3
• InChIKey: NZKXKVNEMKMJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(phenylthio)acetyl]-4-piperidinyl}ethyl)-N-methylpropanamide

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): 4.181664
• LogD (pH = 7.4): 4.181664
• Log P: 4.181664
• 摩尔折射率: 125.3025 cm^3
• 极化性: 47.92474 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7