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

• ChemBase编号: 521916
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCCC(C1)c1nc(C)ncc1c1ccc(cc1)F)OC
• InChI: InChI=1S/C26H30FN3O3/c1-17-28-14-22(18-7-9-20(27)10-8-18)26(29-17)19-6-5-11-30(15-19)16-23-24(32-3)12-21(31-2)13-25(23)33-4/h7-10,12-14,19H,5-6,11,15-16H2,1-4H3
• InChIKey: NDYDRVHGZPSNSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7883381
• LogD (pH = 7.4): 3.5638034
• Log P: 4.267089
• 摩尔折射率: 126.8653 cm^3
• 极化性: 49.811142 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.17
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4