4-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 356233
• 分子式: C24H23FN4O
• 平均质量: 402.4640232
• 单一同位素质量: 402.1855896
• SMILES: n1c(ncc(c1C1CCN(C(=O)c2cc(F)ccc2)CC1)/C=C/C)c1cnccc1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)c1cccc(c1)F)c1cccnc1
• InChI: InChI=1S/C24H23FN4O/c1-2-5-19-16-27-23(20-7-4-11-26-15-20)28-22(19)17-9-12-29(13-10-17)24(30)18-6-3-8-21(25)14-18/h2-8,11,14-17H,9-10,12-13H2,1H3/b5-2+
• InChIKey: VSRDDHBHGGTGQU-GORDUTHDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(3-fluorobenzoyl)-4-piperidinyl]-5-[(1E)-1-propen-1-yl]-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): 4.1773334
• LogD (pH = 7.4): 4.1860204
• Log P: 4.1861324
• 摩尔折射率: 126.8122 cm^3
• 极化性: 43.82926 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: 2.94
• LOG S: -6.18
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4