2-(4-chloro-2-methylphenoxy)-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: 363643
• 分子式: C26H27ClN4O2
• 平均质量: 462.97118
• 单一同位素质量: 462.1822538
• SMILES: n1c(ncc(c1C1CCN(C(=O)COc2c(cc(cc2)Cl)C)CC1)/C=C/C)c1cnccc1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)COc1ccc(cc1C)Cl)c1cccnc1
• InChI: InChI=1S/C26H27ClN4O2/c1-3-5-20-16-29-26(21-6-4-11-28-15-21)30-25(20)19-9-12-31(13-10-19)24(32)17-33-23-8-7-22(27)14-18(23)2/h3-8,11,14-16,19H,9-10,12-13,17H2,1-2H3/b5-3+
• InChIKey: STDTWVVGMUZKBJ-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-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-(4-chloro-2-methylphenoxy)-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-{1-[(4-chloro-2-methylphenoxy)acetyl]-4-piperidinyl}-5-[(1E)-1-propen-1-yl]-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 16.585838
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8528676
• LogD (pH = 7.4): 4.8615546
• Log P: 4.8616667
• 摩尔折射率: 141.7334 cm^3
• 极化性: 50.538303 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: 4.44
• LOG S: -6.35
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6