1-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 705677
• 分子式: C19H19ClF3N3O
• 平均质量: 397.8218696
• 单一同位素质量: 397.11687458
• SMILES: c1(c(C2CN(C(=O)CCC(F)(F)F)CCC2)ncnc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncncc1c1ccccc1Cl)CCC(F)(F)F
• InChI: InChI=1S/C19H19ClF3N3O/c20-16-6-2-1-5-14(16)15-10-24-12-25-18(15)13-4-3-9-26(11-13)17(27)7-8-19(21,22)23/h1-2,5-6,10,12-13H,3-4,7-9,11H2
• InChIKey: LSOPGXHMGQSLQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.6370692
• Log P: 3.6370695
• 摩尔折射率: 97.1095 cm^3
• 极化性: 37.622707 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6370587

Provided by Chembridge

• Log P: 1.61
• LOG S: -4.91
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0