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

• ChemBase编号: 355765
• 分子式: C25H25ClFN3O2
• 平均质量: 453.9363032
• 单一同位素质量: 453.16193296
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)COc2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)COc1ccc(cc1C)Cl)c1ccc(cc1)F
• InChI: InChI=1S/C25H25ClFN3O2/c1-16-12-20(26)7-10-23(16)32-15-24(31)30-11-3-4-19(14-30)25-22(13-28-17(2)29-25)18-5-8-21(27)9-6-18/h5-10,12-13,19H,3-4,11,14-15H2,1-2H3
• InChIKey: QLVGTAGIIJSVBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580107
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.994583
• LogD (pH = 7.4): 4.9947104
• Log P: 4.994712
• 摩尔折射率: 122.9424 cm^3
• 极化性: 48.166126 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: 4.86
• LOG S: -6.71
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5