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

• ChemBase编号: 788572
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C22H21FN4O/c1-15(28)27-11-5-7-17(14-27)21-19(18-8-2-3-9-20(18)23)13-25-22(26-21)16-6-4-10-24-12-16/h2-4,6,8-10,12-13,17H,5,7,11,14H2,1H3
• InChIKey: LXJGSYRJSGNHPZ-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}ethan-1-one
• IUPAC传统名: 1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-(1-acetyl-3-piperidinyl)-5-(2-fluorophenyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0435288
• LogD (pH = 7.4): 3.05204
• Log P: 3.05215
• 摩尔折射率: 115.7641 cm^3
• 极化性: 41.89813 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.84
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3