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

• ChemBase编号: 562081
• 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)F)CN1CCC(C(=O)OCC)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)Cc1cccc(c1)OC)F
• InChI: InChI=1S/C26H29FN2O4/c1-3-33-26(31)19-9-11-28(12-10-19)17-21-14-20-7-8-22(27)15-24(20)29(25(21)30)16-18-5-4-6-23(13-18)32-2/h4-8,13-15,19H,3,9-12,16-17H2,1-2H3
• InChIKey: NAVQMLDBXPVDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({7-fluoro-1-[(3-methoxyphenyl)methyl]-2-oxo-1,2-dihydroquinolin-3-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({7-fluoro-1-[(3-methoxyphenyl)methyl]-2-oxoquinolin-3-yl}methyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[7-fluoro-1-(3-methoxybenzyl)-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): 1.3098732
• LogD (pH = 7.4): 3.036614
• Log P: 3.5700507
• 摩尔折射率: 125.4455 cm^3
• 极化性: 47.900154 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: 3.42
• LOG S: -4.18
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5