1-(3-chloro-4-fluorobenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 597033
• 分子式: C15H17ClFN3O2S
• 平均质量: 357.8307832
• 单一同位素质量: 357.0714037
• SMILES: S(=O)(=O)(N1CC(c2c(cn[nH]2)C)CCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)S(=O)(=O)N1CCCC(C1)c1[nH]ncc1C
• InChI: InChI=1S/C15H17ClFN3O2S/c1-10-8-18-19-15(10)11-3-2-6-20(9-11)23(21,22)12-4-5-14(17)13(16)7-12/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,18,19)
• InChIKey: BPDHSTFZTMONIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorobenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(3-chloro-4-fluorobenzenesulfonyl)-3-(4-methyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(3-chloro-4-fluorophenyl)sulfonyl]-3-(4-methyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.374174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7456288
• LogD (pH = 7.4): 2.7457721
• Log P: 2.745774
• 摩尔折射率: 88.4004 cm^3
• 极化性: 33.925026 Å^3
• 极化表面积: 66.06 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.13
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2