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

• ChemBase编号: 360548
• 分子式: C24H23ClN4O
• 平均质量: 418.91862
• 单一同位素质量: 418.15603906
• SMILES: n1c(ncc(c1C1CCN(C(=O)c2ccc(cc2)Cl)CC1)/C=C/C)c1cnccc1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)c1ccc(cc1)Cl)c1cccnc1
• InChI: InChI=1S/C24H23ClN4O/c1-2-4-19-16-27-23(20-5-3-12-26-15-20)28-22(19)17-10-13-29(14-11-17)24(30)18-6-8-21(25)9-7-18/h2-9,12,15-17H,10-11,13-14H2,1H3/b4-2+
• InChIKey: BGYQTBTUPIAORX-DUXPYHPUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(4-chlorobenzoyl)-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): 4.5945506
• LogD (pH = 7.4): 4.6032376
• Log P: 4.6033497
• 摩尔折射率: 131.4006 cm^3
• 极化性: 46.04807 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: 3.51
• LOG S: -6.57
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4