ethyl 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 630770
• 分子式: C21H28N2O6S
• 平均质量: 436.52182
• 单一同位素质量: 436.16680763
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H28N2O6S/c1-4-27-20(24)21(12-15-28-18-8-6-5-7-9-18)10-13-23(14-11-21)30(25,26)19-16(2)22-29-17(19)3/h5-9H,4,10-15H2,1-3H3
• InChIKey: KIYMJYGETABCLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1959722
• LogD (pH = 7.4): 2.195974
• Log P: 2.1959743
• 摩尔折射率: 112.3827 cm^3
• 极化性: 43.929817 Å^3
• 极化表面积: 98.94 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: 8
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.23
• 极化表面积: 98.94 Å^2
• 可自由旋转的化学键: 6