ethyl 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 821582
• 分子式: C21H25F3N2O5S
• 平均质量: 474.4938096
• 单一同位素质量: 474.14362757
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1c(C)noc1C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O5S/c1-4-30-19(27)20(13-16-6-5-7-17(12-16)21(22,23)24)8-10-26(11-9-20)32(28,29)18-14(2)25-31-15(18)3/h5-7,12H,4,8-11,13H2,1-3H3
• InChIKey: OEBCSCYYCKYAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-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): 3.3101516
• LogD (pH = 7.4): 3.3101537
• Log P: 3.3101537
• 摩尔折射率: 112.2628 cm^3
• 极化性: 42.60319 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.03
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 4