(3E)-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}hept-3-enoic acid

• ChemBase编号: 318117
• 分子式: C14H19F3N4O2S
• 平均质量: 364.3864696
• 单一同位素质量: 364.11808153
• SMILES: c1(sc(nn1)N1CCN(C(C(=O)O)/C=C/CCC)CC1)C(F)(F)F
• Canonical SMILES: CCC/C=C/C(C(=O)O)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O2S/c1-2-3-4-5-10(11(22)23)20-6-8-21(9-7-20)13-19-18-12(24-13)14(15,16)17/h4-5,10H,2-3,6-9H2,1H3,(H,22,23)/b5-4+
• InChIKey: OUFIWUTXPXWYMT-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}hept-3-enoic acid
• IUPAC传统名: (3E)-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}hept-3-enoic acid
• 别名: (3E)-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}hept-3-enoic acid

理论计算性质

JChem

• Acid pKa: 2.9453118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.479345
• LogD (pH = 7.4): 0.13772191
• Log P: 1.7323908
• 摩尔折射率: 86.6602 cm^3
• 极化性: 31.076767 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 3.25
• LOG S: -6.7
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7