1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 638715
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(ncnn1CC)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C14H22N6O/c1-2-20-13(16-11-17-20)9-18-6-3-14(21,4-7-18)10-19-8-5-15-12-19/h5,8,11-12,21H,2-4,6-7,9-10H2,1H3
• InChIKey: ZDDUXJOECFKMBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.253271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1878848
• LogD (pH = 7.4): -0.8810593
• Log P: -0.7652874
• 摩尔折射率: 92.3082 cm^3
• 极化性: 30.513405 Å^3
• 极化表面积: 72.0 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: 1
• Log P: -0.82
• LOG S: -0.92
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5