5-(hydroxymethyl)-2-methyl-4-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]pyridin-3-ol

• ChemBase编号: 795648
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2c(c(ncc2CO)C)O)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C18H27N5O2S/c1-12-17(25)15(14(11-24)9-19-12)10-23-6-4-13(5-7-23)8-16-20-21-18(26-3)22(16)2/h9,13,24-25H,4-8,10-11H2,1-3H3
• InChIKey: QTKBJKSPXFVSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-[(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.511897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9569734
• LogD (pH = 7.4): -0.363232
• Log P: -0.11445603
• 摩尔折射率: 106.944 cm^3
• 极化性: 40.080353 Å^3
• 极化表面积: 87.3 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: 6
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.31
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6