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

• ChemBase编号: 445947
• 分子式: C27H25FN4
• 平均质量: 424.5126032
• 单一同位素质量: 424.20632504
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C27H25FN4/c28-24-10-4-6-20(16-24)18-32-15-5-9-23(19-32)26-25(21-7-2-1-3-8-21)17-30-27(31-26)22-11-13-29-14-12-22/h1-4,6-8,10-14,16-17,23H,5,9,15,18-19H2
• InChIKey: DHUQTMSUPORZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-5-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-5-phenyl-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(3-fluorobenzyl)-3-piperidinyl]-5-phenyl-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): 2.2895272
• LogD (pH = 7.4): 3.9998982
• Log P: 5.464914
• 摩尔折射率: 136.1055 cm^3
• 极化性: 49.942493 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: 4.71
• LOG S: -5.71
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5