1-ethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 644015
• 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)CC1)CC)C)SC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C14H22N4O2S/c1-4-18-9-10(5-6-12(18)19)13(20)15-7-11-8-16-14(21-3)17(11)2/h8,10H,4-7,9H2,1-3H3,(H,15,20)
• InChIKey: IHFZNVCHMWCXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.224093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20821036
• LogD (pH = 7.4): 0.30161494
• Log P: 0.30297625
• 摩尔折射率: 83.8828 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.55
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5