2-(2-chlorophenoxy)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 745023
• 分子式: C24H23ClFN3O2
• 平均质量: 439.9097232
• 单一同位素质量: 439.14628289
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)COc2c(Cl)cccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)COc1ccccc1Cl)C
• InChI: InChI=1S/C24H23ClFN3O2/c1-16-27-13-20(17-8-10-19(26)11-9-17)24(28-16)18-5-4-12-29(14-18)23(30)15-31-22-7-3-2-6-21(22)25/h2-3,6-11,13,18H,4-5,12,14-15H2,1H3
• InChIKey: PYXQWMWDKUSVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-{1-[(2-chlorophenoxy)acetyl]-3-piperidinyl}-5-(4-fluorophenyl)-2-methylpyrimidine

理论计算性质

JChem

• Acid pKa: 16.578123
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4947762
• LogD (pH = 7.4): 4.4949036
• Log P: 4.494905
• 摩尔折射率: 117.9012 cm^3
• 极化性: 46.42866 Å^3
• 极化表面积: 55.32 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: 4.13
• LOG S: -6.06
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5