[5-({1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 651826
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(nnc1CO)CC1CCN(C(=O)c2ccc(n3cncc3)cc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H24N6O2/c1-24-18(22-23-19(24)13-27)12-15-6-9-25(10-7-15)20(28)16-2-4-17(5-3-16)26-11-8-21-14-26/h2-5,8,11,14-15,27H,6-7,9-10,12-13H2,1H3
• InChIKey: FNCBFUHBQASADU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4092986
• LogD (pH = 7.4): 0.033789422
• Log P: 0.06634219
• 摩尔折射率: 117.9008 cm^3
• 极化性: 40.24922 Å^3
• 极化表面积: 89.07 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: -1.09
• LOG S: -2.35
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5