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

• ChemBase编号: 458849
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(ncnn1CC)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C16H23N5O/c1-2-21-16(18-13-19-21)11-20-9-6-15(7-10-20)22-12-14-5-3-4-8-17-14/h3-5,8,13,15H,2,6-7,9-12H2,1H3
• InChIKey: VLJHFQNJGPQVPJ-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-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5858418
• LogD (pH = 7.4): 0.5579553
• Log P: 0.6354161
• 摩尔折射率: 97.1628 cm^3
• 极化性: 32.9283 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: 0.14
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6