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

• ChemBase编号: 444048
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1nc(cn1CC1CCN(c2nccc(c2)C)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)c1nccc(c1)C
• InChI: InChI=1S/C15H21N5O/c1-12-2-5-16-15(8-12)19-6-3-13(4-7-19)9-20-10-14(11-21)17-18-20/h2,5,8,10,13,21H,3-4,6-7,9,11H2,1H3
• InChIKey: XWKVHAYHFSJLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(4-methylpyridin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(4-methylpyridin-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(4-methyl-2-pyridinyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30089498
• LogD (pH = 7.4): 1.3867635
• Log P: 1.6030858
• 摩尔折射率: 93.5775 cm^3
• 极化性: 30.566158 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.96
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4