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

• ChemBase编号: 787221
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: n1nc(cn1CC1CCN(C2CCSCC2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C14H24N4OS/c19-11-13-10-18(16-15-13)9-12-1-5-17(6-2-12)14-3-7-20-8-4-14/h10,12,14,19H,1-9,11H2
• InChIKey: GTRAZNYNTNTRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(thian-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(thian-4-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.90494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.774485
• LogD (pH = 7.4): -1.7788281
• Log P: 0.6744193
• 摩尔折射率: 94.3343 cm^3
• 极化性: 32.029995 Å^3
• 极化表面积: 54.18 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: -0.47
• LOG S: 0.05
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4