ethyl 1-(2-chloro-4-fluorobenzenesulfonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 391074
• 分子式: C20H27ClFNO5S
• 平均质量: 447.9484832
• 单一同位素质量: 447.12824987
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)Cl)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(cc1Cl)F)CC1CCCCO1
• InChI: InChI=1S/C20H27ClFNO5S/c1-2-27-19(24)20(14-16-5-3-4-12-28-16)8-10-23(11-9-20)29(25,26)18-7-6-15(22)13-17(18)21/h6-7,13,16H,2-5,8-12,14H2,1H3
• InChIKey: AZMANKSJKFZLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-chloro-4-fluorobenzenesulfonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-chloro-4-fluorobenzenesulfonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-chloro-4-fluorophenyl)sulfonyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.466352
• LogD (pH = 7.4): 3.466352
• Log P: 3.466352
• 摩尔折射率: 108.5242 cm^3
• 极化性: 43.10089 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: 3.72
• LOG S: -4.51
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4