1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-3-methylpentane-1,2-dione

• ChemBase编号: 349580
• 分子式: C26H27FN4O2
• 平均质量: 446.5165832
• 单一同位素质量: 446.21180434
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)C(=O)C(CC)C)CCC1
• Canonical SMILES: CCC(C(=O)C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1)C
• InChI: InChI=1S/C26H27FN4O2/c1-3-17(2)24(32)26(33)31-13-7-9-19(16-31)23-21(20-10-4-5-11-22(20)27)15-29-25(30-23)18-8-6-12-28-14-18/h4-6,8,10-12,14-15,17,19H,3,7,9,13,16H2,1-2H3
• InChIKey: XRJLXMVWWXMVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-3-methylpentane-1,2-dione
• IUPAC传统名: 1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-3-methylpentane-1,2-dione
• 别名: 1-{3-[5-(2-fluorophenyl)-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}-3-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.943541
• LogD (pH = 7.4): 4.9520526
• Log P: 4.9521623
• 摩尔折射率: 134.9125 cm^3
• 极化性: 49.333565 Å^3
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 6
• 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: -5.37
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 5