4-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 791785
• 分子式: C28H25FN4O2
• 平均质量: 468.5221032
• 单一同位素质量: 468.19615428
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)c2cc(c(cc2)OC)F)CC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C28H25FN4O2/c1-35-25-10-9-21(16-24(25)29)28(34)33-14-11-20(12-15-33)26-23(19-6-3-2-4-7-19)18-31-27(32-26)22-8-5-13-30-17-22/h2-10,13,16-18,20H,11-12,14-15H2,1H3
• InChIKey: CHISROIRHMFPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(3-fluoro-4-methoxybenzoyl)-4-piperidinyl]-5-phenyl-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.431038
• LogD (pH = 7.4): 4.439645
• Log P: 4.439756
• 摩尔折射率: 143.0518 cm^3
• 极化性: 51.94396 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -6.33
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4