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

• ChemBase编号: 411294
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(ncnn1CC)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C15H27N5O/c1-2-20-15(16-12-17-20)11-18-8-5-13(6-9-18)19-7-3-4-14(21)10-19/h12-14,21H,2-11H2,1H3
• InChIKey: FXHXTXWFBKGYBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.886028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.66354
• LogD (pH = 7.4): -2.4794908
• Log P: -0.111773945
• 摩尔折射率: 95.7084 cm^3
• 极化性: 32.33 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -0.6
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4