4-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 332253
• 分子式: C28H24ClFN4O
• 平均质量: 486.9677632
• 单一同位素质量: 486.16226731
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)c2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)F)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C28H24ClFN4O/c1-18-5-2-3-7-22(18)23-17-32-27(21-6-4-12-31-16-21)33-26(23)19-10-13-34(14-11-19)28(35)20-8-9-25(30)24(29)15-20/h2-9,12,15-17,19H,10-11,13-14H2,1H3
• InChIKey: GQHONMSQMYFDEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.6911216
• LogD (pH = 7.4): 5.6997237
• Log P: 5.699835
• 摩尔折射率: 146.4346 cm^3
• 极化性: 53.077873 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -7.51
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4