2-hydroxy-1-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 776292
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1(c(nnc1C1CCN(C(=O)CO)CC1)Cn1cncc1)C
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C14H20N6O2/c1-18-12(8-19-7-4-15-10-19)16-17-14(18)11-2-5-20(6-3-11)13(22)9-21/h4,7,10-11,21H,2-3,5-6,8-9H2,1H3
• InChIKey: OZOLUVWIASJGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 2-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanol

理论计算性质

Provided by Chembridge

• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.5

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.632835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4852962
• LogD (pH = 7.4): -2.0205271
• Log P: -1.9598173
• 摩尔折射率: 82.0572 cm^3
• 极化性: 30.262566 Å^3
• 极化表面积: 89.07 Å^2