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

• ChemBase编号: 626460
• 分子式: C26H23FN4OS
• 平均质量: 458.5504232
• 单一同位素质量: 458.1576606
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)Cc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1)Cc1cccs1
• InChI: InChI=1S/C26H23FN4OS/c27-23-10-2-1-9-21(23)22-16-29-26(18-6-3-11-28-15-18)30-25(22)19-7-4-12-31(17-19)24(32)14-20-8-5-13-33-20/h1-3,5-6,8-11,13,15-16,19H,4,7,12,14,17H2
• InChIKey: FSFACHDJYBEQQB-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}-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethanone
• 别名: 5-(2-fluorophenyl)-2-(3-pyridinyl)-4-[1-(2-thienylacetyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7607436
• LogD (pH = 7.4): 4.769255
• Log P: 4.769365
• 摩尔折射率: 137.3759 cm^3
• 极化性: 50.137672 Å^3
• 极化表面积: 58.98 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: 4.91
• LOG S: -6.14
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5