3-(1-{1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase编号: 825984
• 分子式: C19H18F3N5
• 平均质量: 373.3749296
• 单一同位素质量: 373.15143026
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(Cc2c(cc(cc2F)F)F)CC1
• Canonical SMILES: Fc1cc(F)c(c(c1)F)CN1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C19H18F3N5/c20-14-8-17(21)16(18(22)9-14)11-26-6-3-15(4-7-26)27-12-19(24-25-27)13-2-1-5-23-10-13/h1-2,5,8-10,12,15H,3-4,6-7,11H2
• InChIKey: GTTBJNWULHYEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC传统名: 3-(1-{1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)pyridine
• 别名: 3-{1-[1-(2,4,6-trifluorobenzyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.760217
• LogD (pH = 7.4): 2.9329016
• Log P: 3.0150185
• 摩尔折射率: 106.6386 cm^3
• 极化性: 36.69657 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.52
• LOG S: -3.06
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7