8-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 748693
• 分子式: C25H23N5O
• 平均质量: 409.48302
• 单一同位素质量: 409.19026038
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1c2c(nc(c1)c1cncnc1)c(ccc2)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2C)c1cncnc1)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C25H23N5O/c1-17-6-4-8-20-21(12-22(29-24(17)20)19-14-27-16-28-15-19)25(31)30-11-3-2-9-23(30)18-7-5-10-26-13-18/h4-8,10,12-16,23H,2-3,9,11H2,1H3
• InChIKey: TXTFBLMBAQJCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 8-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline
• 别名: 8-methyl-4-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4001892
• LogD (pH = 7.4): 3.4678602
• Log P: 3.4688134
• 摩尔折射率: 119.5887 cm^3
• 极化性: 47.938557 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.44
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3