1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-3-methylpentan-1-one

• ChemBase编号: 334564
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)CC(CC)C)CCC1
• Canonical SMILES: CCC(CC(=O)N1CCCC(C1)c1nc(C)ncc1c1ccc(cc1)F)C
• InChI: InChI=1S/C22H28FN3O/c1-4-15(2)12-21(27)26-11-5-6-18(14-26)22-20(13-24-16(3)25-22)17-7-9-19(23)10-8-17/h7-10,13,15,18H,4-6,11-12,14H2,1-3H3
• InChIKey: XYLJGSLLQWCJGJ-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-methylpentan-1-one
• IUPAC传统名: 1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-3-methylpentan-1-one
• 别名: 5-(4-fluorophenyl)-2-methyl-4-[1-(3-methylpentanoyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2398276
• LogD (pH = 7.4): 4.239955
• Log P: 4.239957
• 摩尔折射率: 105.5118 cm^3
• 极化性: 41.637184 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -5.65
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4