2-methoxy-6-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)phenol

• ChemBase编号: 492343
• 分子式: C15H17F3N4O2S
• 平均质量: 374.3812896
• 单一同位素质量: 374.10243146
• SMILES: c1(sc(nn1)N1CCN(Cc2c(c(OC)ccc2)O)CC1)C(F)(F)F
• Canonical SMILES: COc1cccc(c1O)CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2S/c1-24-11-4-2-3-10(12(11)23)9-21-5-7-22(8-6-21)14-20-19-13(25-14)15(16,17)18/h2-4,23H,5-9H2,1H3
• InChIKey: LQJZVNHPCAGNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)phenol
• 别名: 2-methoxy-6-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.199266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3373554
• LogD (pH = 7.4): 2.732594
• Log P: 2.9063354
• 摩尔折射率: 89.8488 cm^3
• 极化性: 32.403255 Å^3
• 极化表面积: 61.72 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: 1.26
• LOG S: -2.0
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4