N-(1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-phenylmethanesulfonamide

• ChemBase编号: 440701
• 分子式: C19H28N4O2S2
• 平均质量: 408.58122
• 单一同位素质量: 408.16536816
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(CC1)C(CSC)C
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H28N4O2S2/c1-16(14-26-2)22-12-9-18(10-13-22)23-19(8-11-20-23)21-27(24,25)15-17-6-4-3-5-7-17/h3-8,11,16,18,21H,9-10,12-15H2,1-2H3
• InChIKey: DSQMDEXUMXCDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-(2-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)-1-phenylmethanesulfonamide
• 别名: N-(1-{1-[1-methyl-2-(methylthio)ethyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.54647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3105433
• LogD (pH = 7.4): 0.1828966
• Log P: 1.8147272
• 摩尔折射率: 122.6301 cm^3
• 极化性: 44.22609 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.01
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6