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

• ChemBase编号: 731551
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(n(c(cn1)CNC(=O)c1cc(C2CNCCC2)ccc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C18H24N4OS/c1-22-16(12-21-18(22)24-2)11-20-17(23)14-6-3-5-13(9-14)15-7-4-8-19-10-15/h3,5-6,9,12,15,19H,4,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: RADZHRHOCRAASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-3-(piperidin-3-yl)benzamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.990328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0181494
• LogD (pH = 7.4): -0.18235411
• Log P: 2.2927282
• 摩尔折射率: 99.9509 cm^3
• 极化性: 37.99946 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.14
• LOG S: -3.54
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5