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

• ChemBase编号: 369764
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(n(c(cn1)CNC(=O)CN1CC(c2ccccc2)CCC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C19H26N4OS/c1-22-17(12-21-19(22)25-2)11-20-18(24)14-23-10-6-9-16(13-23)15-7-4-3-5-8-15/h3-5,7-8,12,16H,6,9-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: NUQISACDNIFRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(3-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-(3-phenylpiperidin-1-yl)acetamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(3-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.059745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3165482
• LogD (pH = 7.4): 2.059981
• Log P: 2.4961765
• 摩尔折射率: 104.074 cm^3
• 极化性: 40.06244 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6