ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 763884
• 分子式: C23H26F3NO3S
• 平均质量: 453.5176496
• 单一同位素质量: 453.15854936
• SMILES: c1(scc(c1)CN1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1)C(=O)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1csc(c1)C(=O)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3NO3S/c1-3-30-21(29)22(13-17-5-4-6-19(11-17)23(24,25)26)7-9-27(10-8-22)14-18-12-20(16(2)28)31-15-18/h4-6,11-12,15H,3,7-10,13-14H2,1-2H3
• InChIKey: QBZFJABFXGCJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5721118
• LogD (pH = 7.4): 4.857025
• Log P: 4.9732194
• 摩尔折射率: 114.9637 cm^3
• 极化性: 43.362846 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.56
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6