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

• ChemBase编号: 323610
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: n1c(ncc(c1C1CCN(C(=O)C(Oc2ccccc2)C)CC1)/C=C/C)c1cnccc1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)C(Oc1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C26H28N4O2/c1-3-8-21-18-28-25(22-9-7-14-27-17-22)29-24(21)20-12-15-30(16-13-20)26(31)19(2)32-23-10-5-4-6-11-23/h3-11,14,17-20H,12-13,15-16H2,1-2H3/b8-3+
• InChIKey: MVVONSATKJJIOY-FPYGCLRLSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-phenoxy-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)propan-1-one
• 别名: 4-[1-(2-phenoxypropanoyl)-4-piperidinyl]-5-[(1E)-1-propen-1-yl]-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 17.29236
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3133683
• LogD (pH = 7.4): 4.3220553
• Log P: 4.3221674
• 摩尔折射率: 136.3813 cm^3
• 极化性: 48.77289 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.2
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6