2-(2-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 857491
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H22N4O2S/c1-25-15-6-4-13(5-7-15)18(24)22-9-2-3-14(11-22)17-20-8-10-21(17)12-16(19)23/h4-8,10,14H,2-3,9,11-12H2,1H3,(H2,19,23)
• InChIKey: DUVDZQDEYZUENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[4-(methylthio)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.45653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5948958
• LogD (pH = 7.4): 1.1997501
• Log P: 1.2243764
• 摩尔折射率: 99.5299 cm^3
• 极化性: 37.83314 Å^3
• 极化表面积: 81.22 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: 3
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.26
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5