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

• ChemBase编号: 630919
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(nc(cc(n1)CC)CCN1C(=O)CCC1)N1CCCCC1
• Canonical SMILES: CCc1cc(CCN2CCCC2=O)nc(n1)N1CCCCC1
• InChI: InChI=1S/C17H26N4O/c1-2-14-13-15(8-12-20-11-6-7-16(20)22)19-17(18-14)21-9-4-3-5-10-21/h13H,2-12H2,1H3
• InChIKey: JIXVATMBIOXZRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.66
• 极化表面积: 49.33 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.226531
• LogD (pH = 7.4): 2.232539
• Log P: 2.2326162
• 摩尔折射率: 88.3437 cm^3
• 极化性: 33.290287 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5