2-(1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 631867
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: c1(nnn(c1)C1CCN(c2c(C(F)(F)F)cccn2)CC1)C(O)(C)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)c1ncccc1C(F)(F)F)(O)C
• InChI: InChI=1S/C16H20F3N5O/c1-15(2,25)13-10-24(22-21-13)11-5-8-23(9-6-11)14-12(16(17,18)19)4-3-7-20-14/h3-4,7,10-11,25H,5-6,8-9H2,1-2H3
• InChIKey: OAJASEWVWUMCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-(1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2235548
• LogD (pH = 7.4): 2.5032449
• Log P: 2.5084422
• 摩尔折射率: 98.8992 cm^3
• 极化性: 31.826822 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: 1.4
• LOG S: -2.99
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3