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

• ChemBase编号: 365595
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(n(c(nc1)SC)C)CN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: CSc1ncc(n1C)CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-18(14-7-5-4-6-8-14)10-9-16(22)21(13-18)12-15-11-19-17(23-3)20(15)2/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: KDYWWMDGJODESL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9332783
• LogD (pH = 7.4): 3.0262072
• Log P: 3.0275605
• 摩尔折射率: 95.2941 cm^3
• 极化性: 36.770264 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4