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

• ChemBase编号: 353905
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C23H23FN4O/c1-2-21(29)28-12-6-8-17(15-28)22-19(18-9-3-4-10-20(18)24)14-26-23(27-22)16-7-5-11-25-13-16/h3-5,7,9-11,13-14,17H,2,6,8,12,15H2,1H3
• InChIKey: JDAFUERWTQNKLF-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}propan-1-one
• IUPAC传统名: 1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 5-(2-fluorophenyl)-4-(1-propionyl-3-piperidinyl)-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): 3.6924987
• LogD (pH = 7.4): 3.70101
• Log P: 3.70112
• 摩尔折射率: 120.391 cm^3
• 极化性: 43.741943 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -4.58
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3