1-(2-{4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase编号: 608387
• 分子式: C14H21F3N6O
• 平均质量: 346.3513496
• 单一同位素质量: 346.17289398
• SMILES: c1(C(=O)N2C(C(F)(F)F)CCC2)nnn(c1)CCN1CCNCC1
• Canonical SMILES: O=C(N1CCCC1C(F)(F)F)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C14H21F3N6O/c15-14(16,17)12-2-1-5-23(12)13(24)11-10-22(20-19-11)9-8-21-6-3-18-4-7-21/h10,12,18H,1-9H2
• InChIKey: SQSKXIRWBOXNFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC传统名: 1-(2-{4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• 别名: 1-[2-(4-{[2-(trifluoromethyl)pyrrolidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.539094
• LogD (pH = 7.4): -1.2167003
• Log P: 0.6074497
• 摩尔折射率: 93.254 cm^3
• 极化性: 30.323576 Å^3
• 极化表面积: 66.29 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: 1
• Log P: -1.33
• LOG S: -1.9
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5