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

• ChemBase编号: 732756
• 分子式: C22H22FN3OS
• 平均质量: 395.4929832
• 单一同位素质量: 395.14676156
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)Cc2sccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)Cc1cccs1)C
• InChI: InChI=1S/C22H22FN3OS/c1-15-24-13-20(16-6-8-18(23)9-7-16)22(25-15)17-4-2-10-26(14-17)21(27)12-19-5-3-11-28-19/h3,5-9,11,13,17H,2,4,10,12,14H2,1H3
• InChIKey: GEVNNBAZGUVRKN-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}-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethanone
• 别名: 5-(4-fluorophenyl)-2-methyl-4-[1-(2-thienylacetyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.159663
• LogD (pH = 7.4): 4.1597905
• Log P: 4.1597924
• 摩尔折射率: 108.7461 cm^3
• 极化性: 42.512543 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.7
• LOG S: -5.92
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4