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

• ChemBase编号: 742662
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1nc(cn1CC1CCN(c2nc(ncc2CCC)C)CC1)CO
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)Cn1nnc(c1)CO)C
• InChI: InChI=1S/C17H26N6O/c1-3-4-15-9-18-13(2)19-17(15)22-7-5-14(6-8-22)10-23-11-16(12-24)20-21-23/h9,11,14,24H,3-8,10,12H2,1-2H3
• InChIKey: WPGXJCSGRLVMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(2-methyl-5-propyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5692592
• LogD (pH = 7.4): 2.1981869
• Log P: 2.2177417
• 摩尔折射率: 106.2251 cm^3
• 极化性: 35.126747 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.95
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6