methyl 2-{[5-(4-fluorophenyl)-4-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate

• ChemBase编号: 447936
• 分子式: C22H23F4N3O3S
• 平均质量: 485.4949328
• 单一同位素质量: 485.13962549
• SMILES: c1(c(cnc(n1)SCC(=O)OC)c1ccc(cc1)F)C1CN(C(=O)CCC(F)(F)F)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)CCC(F)(F)F)c1ccc(cc1)F
• InChI: InChI=1S/C22H23F4N3O3S/c1-32-19(31)13-33-21-27-11-17(14-4-6-16(23)7-5-14)20(28-21)15-3-2-10-29(12-15)18(30)8-9-22(24,25)26/h4-7,11,15H,2-3,8-10,12-13H2,1H3
• InChIKey: NCEYNOITGDHXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• 别名: methyl ({5-(4-fluorophenyl)-4-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]-2-pyrimidinyl}thio)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.795258
• LogD (pH = 7.4): 3.795273
• Log P: 3.7952733
• 摩尔折射率: 116.2273 cm^3
• 极化性: 44.880142 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -6.85
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7