1-(2-{1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 687408
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C21H33N5O/c1-16-23-19(17-7-10-22-11-8-17)15-20(24-16)26-13-3-2-5-18(26)9-14-25-12-4-6-21(25)27/h15,17-18,22H,2-14H2,1H3
• InChIKey: BWOICHOUWCLQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-2-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.411274
• LogD (pH = 7.4): -0.4729073
• Log P: 2.0245328
• 摩尔折射率: 108.9751 cm^3
• 极化性: 41.373756 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.21
• LOG S: -2.94
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5