1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 831631
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)CCc2cnccc2)CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C18H22N4O/c1-14-20-10-6-17(21-14)16-7-11-22(12-8-16)18(23)5-4-15-3-2-9-19-13-15/h2-3,6,9-10,13,16H,4-5,7-8,11-12H2,1H3
• InChIKey: MLEWIBLXPXFOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 2-methyl-4-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3923515
• LogD (pH = 7.4): 1.4839668
• Log P: 1.4853023
• 摩尔折射率: 89.1017 cm^3
• 极化性: 34.20719 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -0.79
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4