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

• ChemBase编号: 466268
• 分子式: C26H29FN2O4
• 平均质量: 452.5178632
• 单一同位素质量: 452.21113564
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CN1CCC(C(=O)OCC)CC1)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)Cc1ccccc1F)OC
• InChI: InChI=1S/C26H29FN2O4/c1-3-33-26(31)18-10-12-28(13-11-18)16-21-14-19-8-9-22(32-2)15-24(19)29(25(21)30)17-20-6-4-5-7-23(20)27/h4-9,14-15,18H,3,10-13,16-17H2,1-2H3
• InChIKey: QYCNUGPIVHNLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({1-[(2-fluorophenyl)methyl]-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({1-[(2-fluorophenyl)methyl]-7-methoxy-2-oxoquinolin-3-yl}methyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(2-fluorobenzyl)-7-methoxy-2-oxo-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): 1.2821814
• LogD (pH = 7.4): 3.015502
• Log P: 3.5700507
• 摩尔折射率: 125.4455 cm^3
• 极化性: 47.89983 Å^3
• 极化表面积: 59.08 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: 3.58
• LOG S: -4.01
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5