1-(2-{1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 313398
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1cc(nc(n1)C)C1CCCNC1
• InChI: InChI=1S/C21H33N5O/c1-16-23-19(18-4-2-9-22-15-18)14-20(24-16)25-11-6-17(7-12-25)8-13-26-10-3-5-21(26)27/h14,17-18,22H,2-13,15H2,1H3
• InChIKey: CEWNVHGPKOHXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[1-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)piperidin-4-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): -1.3799813
• LogD (pH = 7.4): -0.2172082
• Log P: 2.0502434
• 摩尔折射率: 109.0715 cm^3
• 极化性: 41.373466 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: 1.19
• LOG S: -2.92
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5