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

• ChemBase编号: 374494
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(=O)(N1CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1)C(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)C(=O)N1CCCC(C1)c1nc(C)ncc1c1ccc(cc1)F)C
• InChI: InChI=1S/C22H26FN3O2/c1-4-14(2)21(27)22(28)26-11-5-6-17(13-26)20-19(12-24-15(3)25-20)16-7-9-18(23)10-8-16/h7-10,12,14,17H,4-6,11,13H2,1-3H3
• InChIKey: AVTABGTZWPUKSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.342461
• LogD (pH = 7.4): 4.342588
• Log P: 4.34259
• 摩尔折射率: 106.2827 cm^3
• 极化性: 41.70819 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -5.02
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4