8-[(4-{5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-1-yl)sulfonyl]quinoline

• ChemBase编号: 377194
• 分子式: C25H21F3N4O2S
• 平均质量: 498.5200496
• 单一同位素质量: 498.13373159
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CCC(c2c(c3cc(C(F)(F)F)ccc3)cncn2)CC1
• Canonical SMILES: FC(c1cccc(c1)c1cncnc1C1CCN(CC1)S(=O)(=O)c1cccc2c1nccc2)(F)F
• InChI: InChI=1S/C25H21F3N4O2S/c26-25(27,28)20-7-1-5-19(14-20)21-15-29-16-31-23(21)18-9-12-32(13-10-18)35(33,34)22-8-2-4-17-6-3-11-30-24(17)22/h1-8,11,14-16,18H,9-10,12-13H2
• InChIKey: FGXAVFDGGQREBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-{5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-1-yl)sulfonyl]quinoline
• IUPAC传统名: 8-(4-{5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-1-ylsulfonyl)quinoline
• 别名: 8-[(4-{5-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl}-1-piperidinyl)sulfonyl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.186902
• LogD (pH = 7.4): 4.186919
• Log P: 4.186919
• 摩尔折射率: 126.0925 cm^3
• 极化性: 50.37688 Å^3
• 极化表面积: 76.05 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: 6
• 质子供体: 0
• Log P: 3.96
• LOG S: -6.21
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 3