ethyl 1-({7-fluoro-2-oxo-1-[2-(piperidin-1-yl)ethyl]-1,2-dihydroquinolin-3-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 663153
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCN1CCCCC1)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)CCN1CCCCC1)F
• InChI: InChI=1S/C25H34FN3O3/c1-2-32-25(31)19-8-12-28(13-9-19)18-21-16-20-6-7-22(26)17-23(20)29(24(21)30)15-14-27-10-4-3-5-11-27/h6-7,16-17,19H,2-5,8-15,18H2,1H3
• InChIKey: VIWKMAMZGGWNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({7-fluoro-2-oxo-1-[2-(piperidin-1-yl)ethyl]-1,2-dihydroquinolin-3-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({7-fluoro-2-oxo-1-[2-(piperidin-1-yl)ethyl]quinolin-3-yl}methyl)piperidine-4-carboxylate
• 别名: ethyl 1-({7-fluoro-2-oxo-1-[2-(1-piperidinyl)ethyl]-1,2-dihydro-3-quinolinyl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7755389
• LogD (pH = 7.4): 1.7022644
• Log P: 2.8722596
• 摩尔折射率: 124.5308 cm^3
• 极化性: 47.63683 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.24
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6