1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 420838
• 分子式: C22H20F4N4O2
• 平均质量: 448.4134128
• 单一同位素质量: 448.15223878
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H20F4N4O2/c23-19-7-2-1-4-15(19)13-30-14-20(27-28-30)21(31)29-10-8-17(9-11-29)32-18-6-3-5-16(12-18)22(24,25)26/h1-7,12,14,17H,8-11,13H2
• InChIKey: QLUVCOZGVQNTAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1013074
• LogD (pH = 7.4): 4.1013074
• Log P: 4.1013074
• 摩尔折射率: 120.6051 cm^3
• 极化性: 40.089542 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 3.36
• LOG S: -6.02
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5