1-[2-(4-methoxyphenoxy)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 521437
• 分子式: C16H19F3N4O2S
• 平均质量: 388.4078696
• 单一同位素质量: 388.11808153
• SMILES: c1(sc(nn1)N1CCN(CC1)CCOc1ccc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)OCCN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2S/c1-24-12-2-4-13(5-3-12)25-11-10-22-6-8-23(9-7-22)15-21-20-14(26-15)16(17,18)19/h2-5H,6-11H2,1H3
• InChIKey: YFIBYGVBGZPEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenoxy)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-[2-(4-methoxyphenoxy)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: 1-[2-(4-methoxyphenoxy)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.027103
• LogD (pH = 7.4): 3.0697987
• Log P: 3.129477
• 摩尔折射率: 93.8075 cm^3
• 极化性: 34.277573 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.11
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6