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

• ChemBase编号: 679331
• 分子式: C21H25F3N2O2S
• 平均质量: 426.4956096
• 单一同位素质量: 426.15888371
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(Cc3sc(nc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(s1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O2S/c1-3-28-19(27)20(12-16-5-4-6-17(11-16)21(22,23)24)7-9-26(10-8-20)14-18-13-25-15(2)29-18/h4-6,11,13H,3,7-10,12,14H2,1-2H3
• InChIKey: UMPGSQXSBVIZED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.195355
• LogD (pH = 7.4): 3.9120944
• Log P: 4.4169874
• 摩尔折射率: 107.1042 cm^3
• 极化性: 40.506096 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.7
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5