4-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)-2,6-dimethoxyphenol

• ChemBase编号: 787647
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2cc(c(c(c2)OC)O)OC)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2nc(C)ncc2c2ccc(cc2)F)cc(c1O)OC
• InChI: InChI=1S/C25H28FN3O3/c1-16-27-13-21(18-6-8-20(26)9-7-18)24(28-16)19-5-4-10-29(15-19)14-17-11-22(31-2)25(30)23(12-17)32-3/h6-9,11-13,19,30H,4-5,10,14-15H2,1-3H3
• InChIKey: UJRULFQESCNCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)-2,6-dimethoxyphenol
• IUPAC传统名: 4-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)-2,6-dimethoxyphenol
• 别名: 4-({3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}methyl)-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.422382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4187813
• LogD (pH = 7.4): 3.1982324
• Log P: 3.8972738
• 摩尔折射率: 122.383 cm^3
• 极化性: 47.899876 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.17
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4