1-cyclobutanecarbonyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 369959
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(n(c(cn1)CNC(=O)C1CCN(C(=O)C2CCC2)CC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C17H26N4O2S/c1-20-14(11-19-17(20)24-2)10-18-15(22)12-6-8-21(9-7-12)16(23)13-4-3-5-13/h11-13H,3-10H2,1-2H3,(H,18,22)
• InChIKey: GFEFZENQJCDPTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.309078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0986539
• LogD (pH = 7.4): 1.1920589
• Log P: 1.1934202
• 摩尔折射率: 95.9341 cm^3
• 极化性: 36.889774 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: 0.53
• LOG S: -2.21
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5