ethyl 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 534015
• 分子式: C22H26F3N3O2S
• 平均质量: 453.5209496
• 单一同位素质量: 453.16978275
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(Cc3cnc(nc3)SC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(nc1)SC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N3O2S/c1-3-30-19(29)21(12-16-5-4-6-18(11-16)22(23,24)25)7-9-28(10-8-21)15-17-13-26-20(31-2)27-14-17/h4-6,11,13-14H,3,7-10,12,15H2,1-2H3
• InChIKey: NJBPSLXLMXZZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.414293
• LogD (pH = 7.4): 4.7514296
• Log P: 4.8861833
• 摩尔折射率: 117.0402 cm^3
• 极化性: 44.04772 Å^3
• 极化表面积: 55.32 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: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -6.05
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5