4-(5-methylpyridin-2-yl)-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 391591
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(ncc(CN2CCC(c3ncc(cc3)C)(CC2)O)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H26N4OS/c1-3-10-25-18-21-12-16(13-22-18)14-23-8-6-19(24,7-9-23)17-5-4-15(2)11-20-17/h4-5,11-13,24H,3,6-10,14H2,1-2H3
• InChIKey: FZZKYNZOAJRZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-{[2-(propylthio)pyrimidin-5-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3992605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2069267
• LogD (pH = 7.4): 2.5770733
• Log P: 2.7215884
• 摩尔折射率: 104.0305 cm^3
• 极化性: 40.05902 Å^3
• 极化表面积: 62.14 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.71
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6