3-methyl-N-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 685829
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSC)CC1)NC(=O)CC(C)C
• Canonical SMILES: CSCC(=O)N1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C16H26N4O2S/c1-12(2)10-15(21)18-14-4-7-17-20(14)13-5-8-19(9-6-13)16(22)11-23-3/h4,7,12-13H,5-6,8-11H2,1-3H3,(H,18,21)
• InChIKey: XEBKWEYVPSPKGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0274312
• LogD (pH = 7.4): 1.0275047
• Log P: 1.027506
• 摩尔折射率: 105.0567 cm^3
• 极化性: 35.83791 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -4.58
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4