N-(2-hydroxyethyl)-1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 848317
• 分子式: C16H19F3N6O2
• 平均质量: 384.3562696
• 单一同位素质量: 384.15215854
• SMILES: c1(nnn(c1)C1CN(c2c(C(F)(F)F)cccn2)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C16H19F3N6O2/c17-16(18,19)12-4-1-5-20-14(12)24-7-2-3-11(9-24)25-10-13(22-23-25)15(27)21-6-8-26/h1,4-5,10-11,26H,2-3,6-9H2,(H,21,27)
• InChIKey: CUZISWBJJAVOHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.14352
• LogD (pH = 7.4): 1.4152466
• Log P: 1.4202576
• 摩尔折射率: 103.0729 cm^3
• 极化性: 32.99147 Å^3
• 极化表面积: 96.17 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: 2
• Log P: 0.6
• LOG S: -2.52
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5