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

• ChemBase编号: 336875
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: N1(C(=O)C(CC)CC)CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)c1nc(C)ncc1c1ccc(cc1)F)CC
• InChI: InChI=1S/C22H28FN3O/c1-4-16(5-2)22(27)26-12-6-7-18(14-26)21-20(13-24-15(3)25-21)17-8-10-19(23)11-9-17/h8-11,13,16,18H,4-7,12,14H2,1-3H3
• InChIKey: OQVWPJSUGMEBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-ethyl-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: 4-[1-(2-ethylbutanoyl)-3-piperidinyl]-5-(4-fluorophenyl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.468558
• LogD (pH = 7.4): 4.4686856
• Log P: 4.4686875
• 摩尔折射率: 105.5377 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: 3.21
• LOG S: -4.72
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3