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

• ChemBase编号: 657605
• 分子式: C14H18ClN5O
• 平均质量: 307.77862
• 单一同位素质量: 307.1199879
• SMILES: n1c(nn(c1N1CCCCC1)C)c1c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1nn(c(n1)N1CCCCC1)C)Cl
• InChI: InChI=1S/C14H18ClN5O/c1-19-14(20-6-4-3-5-7-20)17-13(18-19)10-8-12(21-2)16-9-11(10)15/h8-9H,3-7H2,1-2H3
• InChIKey: VLQJZHMYPHQGCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4746735
• LogD (pH = 7.4): 3.474742
• Log P: 3.4747427
• 摩尔折射率: 105.0151 cm^3
• 极化性: 31.452543 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.56
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3