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

• ChemBase编号: 480996
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2ncnn2CC)CC1)O
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C15H24N6O/c1-3-21-13(17-11-18-21)10-20-7-4-12(5-8-20)14(22)15-16-6-9-19(15)2/h6,9,11-12,14,22H,3-5,7-8,10H2,1-2H3
• InChIKey: PDCODZWBXLUFKA-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]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3242495
• LogD (pH = 7.4): -0.07941102
• Log P: -0.020580353
• 摩尔折射率: 96.8325 cm^3
• 极化性: 32.346024 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: -0.06
• LOG S: -1.67
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5