5-[(4-{5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-1-yl)methyl]-2,1,3-benzothiadiazole

• ChemBase编号: 606733
• 分子式: C23H20F3N5S
• 平均质量: 455.4986096
• 单一同位素质量: 455.13915133
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(c2c(c3cc(C(F)(F)F)ccc3)cncn2)CC1
• Canonical SMILES: FC(c1cccc(c1)c1cncnc1C1CCN(CC1)Cc1ccc2c(c1)nsn2)(F)F
• InChI: InChI=1S/C23H20F3N5S/c24-23(25,26)18-3-1-2-17(11-18)19-12-27-14-28-22(19)16-6-8-31(9-7-16)13-15-4-5-20-21(10-15)30-32-29-20/h1-5,10-12,14,16H,6-9,13H2
• InChIKey: MZDYCMKZEJKRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-{5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-1-yl)methyl]-2,1,3-benzothiadiazole
• IUPAC传统名: 5-[(4-{5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-1-yl)methyl]-2,1,3-benzothiadiazole
• 别名: 5-[(4-{5-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl}-1-piperidinyl)methyl]-2,1,3-benzothiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5404725
• LogD (pH = 7.4): 4.309869
• Log P: 5.0609074
• 摩尔折射率: 119.245 cm^3
• 极化性: 46.22585 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.44
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4