(1-{[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 672036
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1nc(cn1CC1CCN(c2cc(ncn2)OC)CC1)CO
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)Cn1nnc(c1)CO
• InChI: InChI=1S/C14H20N6O2/c1-22-14-6-13(15-10-16-14)19-4-2-11(3-5-19)7-20-8-12(9-21)17-18-20/h6,8,10-11,21H,2-5,7,9H2,1H3
• InChIKey: CSBIJOVTEPGCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(6-methoxy-4-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7501692
• LogD (pH = 7.4): 0.81964904
• Log P: 0.82061267
• 摩尔折射率: 94.1342 cm^3
• 极化性: 30.485353 Å^3
• 极化表面积: 89.19 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.81
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5