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

• ChemBase编号: 658045
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(ncnn1CC)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C15H21N5O/c1-2-20-15(17-12-18-20)11-19-8-5-13(6-9-19)21-14-4-3-7-16-10-14/h3-4,7,10,12-13H,2,5-6,8-9,11H2,1H3
• InChIKey: LCBWRLJVYNDTRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38532797
• LogD (pH = 7.4): 0.486504
• Log P: 0.5204962
• 摩尔折射率: 92.5811 cm^3
• 极化性: 31.078485 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.4
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5