1-(3-chloro-4-fluorobenzenesulfonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 717581
• 分子式: C15H17ClFN3O2S
• 平均质量: 357.8307832
• 单一同位素质量: 357.0714037
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)C)CC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)S(=O)(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C15H17ClFN3O2S/c1-19-9-6-18-15(19)11-4-7-20(8-5-11)23(21,22)12-2-3-14(17)13(16)10-12/h2-3,6,9-11H,4-5,7-8H2,1H3
• InChIKey: WVQOKGIYZZXXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorobenzenesulfonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(3-chloro-4-fluorobenzenesulfonyl)-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[(3-chloro-4-fluorophenyl)sulfonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5754699
• LogD (pH = 7.4): 2.2387164
• Log P: 2.2713482
• 摩尔折射率: 87.1189 cm^3
• 极化性: 33.928196 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.41
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2