4,4,4-trifluoro-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 316926
• 分子式: C24H22F4N4O
• 平均质量: 458.4512928
• 单一同位素质量: 458.17297422
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1)CCC(F)(F)F
• InChI: InChI=1S/C24H22F4N4O/c25-20-8-2-1-7-18(20)19-14-30-23(16-5-3-11-29-13-16)31-22(19)17-6-4-12-32(15-17)21(33)9-10-24(26,27)28/h1-3,5,7-8,11,13-14,17H,4,6,9-10,12,15H2
• InChIKey: RQZKLUWTAYRFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: 5-(2-fluorophenyl)-2-(3-pyridinyl)-4-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2089024
• LogD (pH = 7.4): 4.217414
• Log P: 4.2175236
• 摩尔折射率: 125.7753 cm^3
• 极化性: 44.738163 Å^3
• 极化表面积: 58.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -6.0
• 极化表面积: 58.98 Å^2