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

• ChemBase编号: 759837
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(ncnn1CC)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: CCn1ncnc1CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C15H21N5/c1-2-20-15(17-12-18-20)11-19-10-6-4-8-14(19)13-7-3-5-9-16-13/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3
• InChIKey: WNGBXZHZBIIDNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3240452
• LogD (pH = 7.4): 1.7279574
• Log P: 1.7365524
• 摩尔折射率: 90.5746 cm^3
• 极化性: 30.393301 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: 1.22
• LOG S: 0.09
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4