N-(pyridin-3-yl)-3-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}propanamide

• ChemBase编号: 855953
• 分子式: C15H17F3N6OS
• 平均质量: 386.3952896
• 单一同位素质量: 386.11366485
• SMILES: c1(sc(nn1)N1CCN(CCC(=O)Nc2cnccc2)CC1)C(F)(F)F
• Canonical SMILES: O=C(Nc1cccnc1)CCN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6OS/c16-15(17,18)13-21-22-14(26-13)24-8-6-23(7-9-24)5-3-12(25)20-11-2-1-4-19-10-11/h1-2,4,10H,3,5-9H2,(H,20,25)
• InChIKey: VLMNBMWCDHEHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-yl)-3-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}propanamide
• IUPAC传统名: N-(pyridin-3-yl)-3-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}propanamide
• 别名: N-pyridin-3-yl-3-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.672899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31893
• LogD (pH = 7.4): 1.493025
• Log P: 1.5747242
• 摩尔折射率: 93.6965 cm^3
• 极化性: 33.291553 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.75
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5