1-(4-tert-butylbenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 851047
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: S(=O)(=O)(N1CC(c2c(cn[nH]2)C)CCC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Cc1cn[nH]c1C1CCCN(C1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-14-12-20-21-18(14)15-6-5-11-22(13-15)25(23,24)17-9-7-16(8-10-17)19(2,3)4/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,20,21)
• InChIKey: VJXDVMHKQPQSAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylbenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(4-tert-butylbenzenesulfonyl)-3-(4-methyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(4-tert-butylphenyl)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): 3.5439384
• LogD (pH = 7.4): 3.544082
• Log P: 3.5440836
• 摩尔折射率: 102.0451 cm^3
• 极化性: 39.53009 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.43
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3