2-methyl-N-(1-{1-[4-methyl-4-(methylsulfanyl)pentan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 428177
• 分子式: C23H34N4OS
• 平均质量: 414.60726
• 单一同位素质量: 414.24533273
• SMILES: c1(n(ncc1)C1CCN(C(CC(SC)(C)C)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CSC(CC(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)C)(C)C
• InChI: InChI=1S/C23H34N4OS/c1-17-8-6-7-9-20(17)22(28)25-21-10-13-24-27(21)19-11-14-26(15-12-19)18(2)16-23(3,4)29-5/h6-10,13,18-19H,11-12,14-16H2,1-5H3,(H,25,28)
• InChIKey: XGNZFAKEHMJGIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-{1-[4-methyl-4-(methylsulfanyl)pentan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-methyl-N-(2-{1-[4-methyl-4-(methylsulfanyl)pentan-2-yl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: N-(1-{1-[1,3-dimethyl-3-(methylthio)butyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5861788
• LogD (pH = 7.4): 1.5691435
• Log P: 4.0369163
• 摩尔折射率: 135.652 cm^3
• 极化性: 47.39571 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6