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

• ChemBase编号: 326212
• 分子式: C25H25FN4O2
• 平均质量: 432.4900032
• 单一同位素质量: 432.19615428
• SMILES: n1c(ncc(c1C1CCN(C(=O)c2cc(c(cc2)OC)F)CC1)/C=C/C)c1cnccc1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)c1ccc(c(c1)F)OC)c1cccnc1
• InChI: InChI=1S/C25H25FN4O2/c1-3-5-19-16-28-24(20-6-4-11-27-15-20)29-23(19)17-9-12-30(13-10-17)25(31)18-7-8-22(32-2)21(26)14-18/h3-8,11,14-17H,9-10,12-13H2,1-2H3/b5-3+
• InChIKey: DWEZAYWCXHFHDC-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(3-fluoro-4-methoxybenzoyl)-4-piperidinyl]-5-[(1E)-1-propen-1-yl]-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.981249
• LogD (pH = 7.4): 3.989936
• Log P: 3.9900482
• 摩尔折射率: 133.2754 cm^3
• 极化性: 46.34988 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -5.94
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4