1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 469259
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: c1(ncnn1CC)CN1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c1-2-24-16(21-12-22-24)11-23-8-6-14(7-9-23)25-15-5-3-4-13(10-15)17(18,19)20/h3-5,10,12,14H,2,6-9,11H2,1H3
• InChIKey: PNPSREOSXTWMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-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): 1.6950701
• LogD (pH = 7.4): 2.5775702
• Log P: 2.616017
• 摩尔折射率: 100.7117 cm^3
• 极化性: 33.056538 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.7
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6