1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 558866
• 分子式: C19H22F3N5O2
• 平均质量: 409.4054896
• 单一同位素质量: 409.17255963
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N5O2/c20-19(21,22)14-3-1-4-15(11-14)25-6-8-26(9-7-25)18(28)17-13-27(24-23-17)12-16-5-2-10-29-16/h1,3-4,11,13,16H,2,5-10,12H2
• InChIKey: WVFCCGJKQBCNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7382612
• LogD (pH = 7.4): 2.738744
• Log P: 2.73875
• 摩尔折射率: 112.5952 cm^3
• 极化性: 36.788666 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -4.9
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4