2-(3,5-difluorophenyl)-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 327401
• 分子式: C25H24F2N4O
• 平均质量: 434.4810664
• 单一同位素质量: 434.19181785
• SMILES: n1c(ncc(c1C1CCN(C(=O)Cc2cc(cc(c2)F)F)CC1)/C=C/C)c1cnccc1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)Cc1cc(F)cc(c1)F)c1cccnc1
• InChI: InChI=1S/C25H24F2N4O/c1-2-4-19-16-29-25(20-5-3-8-28-15-20)30-24(19)18-6-9-31(10-7-18)23(32)13-17-11-21(26)14-22(27)12-17/h2-5,8,11-12,14-16,18H,6-7,9-10,13H2,1H3/b4-2+
• InChIKey: SKFGWUHVXRPVHE-DUXPYHPUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-difluorophenyl)-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-{1-[(3,5-difluorophenyl)acetyl]-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): 4.400792
• LogD (pH = 7.4): 4.4094787
• Log P: 4.4095907
• 摩尔折射率: 131.08 cm^3
• 极化性: 45.54931 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -6.39
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5