1-acetyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 634795
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: c1(n(c(cn1)CNC(=O)C1CN(C(=O)C)CCC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C14H22N4O2S/c1-10(19)18-6-4-5-11(9-18)13(20)15-7-12-8-16-14(21-3)17(12)2/h8,11H,4-7,9H2,1-3H3,(H,15,20)
• InChIKey: GJNJQJDOFWDKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-acetyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-acetyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.224298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.030196907
• LogD (pH = 7.4): 0.12360149
• Log P: 0.124962784
• 摩尔折射率: 83.7799 cm^3
• 极化性: 32.104446 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4