1-[(3-chloropyridin-4-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 817172
• 分子式: C13H13ClF3N5S
• 平均质量: 363.7890296
• 单一同位素质量: 363.05322878
• SMILES: c1(sc(nn1)N1CCN(Cc2c(Cl)cncc2)CC1)C(F)(F)F
• Canonical SMILES: Clc1cnccc1CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C13H13ClF3N5S/c14-10-7-18-2-1-9(10)8-21-3-5-22(6-4-21)12-20-19-11(23-12)13(15,16)17/h1-2,7H,3-6,8H2
• InChIKey: NRHIWXJVRKHJQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3829913
• LogD (pH = 7.4): 2.7466261
• Log P: 2.7539442
• 摩尔折射率: 84.0526 cm^3
• 极化性: 30.334728 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4