2-(2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 499729
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2c(nccc2)SC)CCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H21N5O2S/c1-25-16-13(5-2-6-20-16)17(24)22-8-3-4-12(10-22)15-19-7-9-21(15)11-14(18)23/h2,5-7,9,12H,3-4,8,10-11H2,1H3,(H2,18,23)
• InChIKey: NJNWWSUDKSTYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-[2-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.292621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.028594883
• LogD (pH = 7.4): 0.5765317
• Log P: 0.6011616
• 摩尔折射率: 97.6865 cm^3
• 极化性: 36.97883 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.56
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5