3-[2-(methylsulfanyl)benzoyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

• ChemBase编号: 769025
• 分子式: C19H25N3O3S2
• 平均质量: 407.5501
• 单一同位素质量: 407.13373368
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N3O3S2/c1-13-19(14(2)21(3)20-13)27(24,25)22-11-7-8-15(12-22)18(23)16-9-5-6-10-17(16)26-4/h5-6,9-10,15H,7-8,11-12H2,1-4H3
• InChIKey: RDXRNCAQIJWEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylsulfanyl)benzoyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
• IUPAC传统名: 3-[2-(methylsulfanyl)benzoyl]-1-(trimethylpyrazol-4-ylsulfonyl)piperidine
• 别名: [2-(methylthio)phenyl]{1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.935337
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3967617
• LogD (pH = 7.4): 2.3968928
• Log P: 2.3968945
• 摩尔折射率: 121.4578 cm^3
• 极化性: 42.58338 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.07
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3