2-methoxy-5-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 840146
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2cnc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C17H25N5OS/c1-21-15(19-20-17(21)24-3)10-13-6-8-22(9-7-13)12-14-4-5-16(23-2)18-11-14/h4-5,11,13H,6-10,12H2,1-3H3
• InChIKey: RDRGIRAUPUJXJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37618205
• LogD (pH = 7.4): 1.395377
• Log P: 2.1723464
• 摩尔折射率: 100.3324 cm^3
• 极化性: 37.761703 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 1.66
• LOG S: -2.14
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6