4-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 576157
• 分子式: C28H27FN4
• 平均质量: 438.5391832
• 单一同位素质量: 438.2219751
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C28H27FN4/c1-20-5-2-3-7-25(20)26-17-31-28(22-12-14-30-15-13-22)32-27(26)23-6-4-16-33(19-23)18-21-8-10-24(29)11-9-21/h2-3,5,7-15,17,23H,4,6,16,18-19H2,1H3
• InChIKey: GUBFSFLASPJZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(4-fluorobenzyl)-3-piperidinyl]-5-(2-methylphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7776384
• LogD (pH = 7.4): 4.482564
• Log P: 5.9647207
• 摩尔折射率: 141.1467 cm^3
• 极化性: 51.708214 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -5.96
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5