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

• ChemBase编号: 712411
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: c1(n(c(cn1)CNC(=O)C1CN(C(=O)CC)CCC1)C)SC
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C15H24N4O2S/c1-4-13(20)19-7-5-6-11(10-19)14(21)16-8-12-9-17-15(22-3)18(12)2/h9,11H,4-8,10H2,1-3H3,(H,16,21)
• InChIKey: PURFQMOFCYGGPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.282406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7307327
• LogD (pH = 7.4): 0.82413733
• Log P: 0.82549864
• 摩尔折射率: 88.4068 cm^3
• 极化性: 33.938828 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: 0.18
• LOG S: -3.03
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5