1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 511473
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C23H24N4O/c1-16-6-3-4-8-20(16)21-15-25-23(19-7-5-11-24-14-19)26-22(21)18-9-12-27(13-10-18)17(2)28/h3-8,11,14-15,18H,9-10,12-13H2,1-2H3
• InChIKey: GALQBBRBFXRMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-5-(2-methylphenyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2503333
• LogD (pH = 7.4): 3.2589355
• Log P: 3.2590466
• 摩尔折射率: 120.7429 cm^3
• 极化性: 44.058006 Å^3
• 极化表面积: 58.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.92
• 极化表面积: 58.98 Å^2