4-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-5-phenyl-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 351942
• 分子式: C23H21F3N4OS
• 平均质量: 458.4992496
• 单一同位素质量: 458.13881697
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(C(=O)c2c(nccc2)SC)CC1)c1ccccc1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C23H21F3N4OS/c1-32-20-17(8-5-11-27-20)21(31)30-12-9-16(10-13-30)19-18(15-6-3-2-4-7-15)14-28-22(29-19)23(24,25)26/h2-8,11,14,16H,9-10,12-13H2,1H3
• InChIKey: HSHDTQGKMIJDIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-5-phenyl-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-5-phenyl-2-(trifluoromethyl)pyrimidine
• 别名: 4-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-piperidinyl)-5-phenyl-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9939203
• LogD (pH = 7.4): 4.994196
• Log P: 4.9941998
• 摩尔折射率: 119.6681 cm^3
• 极化性: 45.36908 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -7.14
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3