ethyl 4-(oxan-2-ylmethyl)-1-(2,4,5-trifluorobenzenesulfonyl)piperidine-4-carboxylate

• ChemBase编号: 514529
• 分子式: C20H26F3NO5S
• 平均质量: 449.4843496
• 单一同位素质量: 449.1483786
• SMILES: S(=O)(=O)(c1cc(c(cc1F)F)F)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cc(F)c(cc1F)F)CC1CCCCO1
• InChI: InChI=1S/C20H26F3NO5S/c1-2-28-19(25)20(13-14-5-3-4-10-29-14)6-8-24(9-7-20)30(26,27)18-12-16(22)15(21)11-17(18)23/h11-12,14H,2-10,13H2,1H3
• InChIKey: UWWUHOBFWUJTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-(2,4,5-trifluorobenzenesulfonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-(2,4,5-trifluorobenzenesulfonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(tetrahydro-2H-pyran-2-ylmethyl)-1-[(2,4,5-trifluorophenyl)sulfonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1477113
• LogD (pH = 7.4): 3.1477113
• Log P: 3.1477113
• 摩尔折射率: 104.1522 cm^3
• 极化性: 40.690735 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.71
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4