4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 494027
• 分子式: C28H24F2N4O
• 平均质量: 470.5131664
• 单一同位素质量: 470.19181785
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)c2cc(c(cc2)F)F)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)c1ccc(c(c1)F)F)c1ccncc1
• InChI: InChI=1S/C28H24F2N4O/c1-18-3-2-4-21(15-18)23-17-32-27(20-7-11-31-12-8-20)33-26(23)19-9-13-34(14-10-19)28(35)22-5-6-24(29)25(30)16-22/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3
• InChIKey: MCKGQHYRRIJPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(3,4-difluorobenzoyl)-4-piperidinyl]-5-(3-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): 5.280001
• LogD (pH = 7.4): 5.282584
• Log P: 5.2826176
• 摩尔折射率: 141.8462 cm^3
• 极化性: 50.828777 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: 3.87
• LOG S: -7.53
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4