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

• ChemBase编号: 750487
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(ncnn1CC)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C15H21N5/c1-2-20-15(17-12-18-20)11-19-9-5-14(6-10-19)13-3-7-16-8-4-13/h3-4,7-8,12,14H,2,5-6,9-11H2,1H3
• InChIKey: AHHRQZQKRZMGHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4384413
• LogD (pH = 7.4): 1.0030651
• Log P: 1.1394742
• 摩尔折射率: 91.3825 cm^3
• 极化性: 30.31697 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: 0.48
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4