4-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}-5-[3-(trifluoromethyl)phenyl]pyrimidine

• ChemBase编号: 472062
• 分子式: C21H21F3N4O3S
• 平均质量: 466.4766496
• 单一同位素质量: 466.12864621
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(c2c(c3cc(C(F)(F)F)ccc3)cncn2)CC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CCC(CC1)c1ncncc1c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H21F3N4O3S/c1-13-20(14(2)31-27-13)32(29,30)28-8-6-15(7-9-28)19-18(11-25-12-26-19)16-4-3-5-17(10-16)21(22,23)24/h3-5,10-12,15H,6-9H2,1-2H3
• InChIKey: IECXJDHGCDBOHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}-5-[3-(trifluoromethyl)phenyl]pyrimidine
• IUPAC传统名: 4-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine
• 别名: 4-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-piperidinyl}-5-[3-(trifluoromethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.724726
• LogD (pH = 7.4): 2.7247412
• Log P: 2.7247415
• 摩尔折射率: 113.3544 cm^3
• 极化性: 43.462994 Å^3
• 极化表面积: 89.19 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: 7
• 质子供体: 0
• Log P: 2.76
• LOG S: -5.09
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 3