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

• ChemBase编号: 830838
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(ncnn1CC)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: CCn1ncnc1CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C17H25N5/c1-2-22-17(19-14-20-22)13-21-12-6-4-8-16(21)10-9-15-7-3-5-11-18-15/h3,5,7,11,14,16H,2,4,6,8-10,12-13H2,1H3
• InChIKey: CLEFOKYJKYLFCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1450233
• LogD (pH = 7.4): 1.786457
• Log P: 2.110037
• 摩尔折射率: 99.9539 cm^3
• 极化性: 34.00501 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -0.95
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6