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

• ChemBase编号: 570382
• 分子式: C29H35FN4O3
• 平均质量: 506.6116032
• 单一同位素质量: 506.26931922
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN1CCC(N2CC(C(=O)OCC)CCC2)CC1)Cc1ncccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)Cc1ccccn1)F
• InChI: InChI=1S/C29H35FN4O3/c1-2-37-29(36)22-6-5-13-33(19-22)26-10-14-32(15-11-26)18-23-16-21-8-9-24(30)17-27(21)34(28(23)35)20-25-7-3-4-12-31-25/h3-4,7-9,12,16-17,22,26H,2,5-6,10-11,13-15,18-20H2,1H3
• InChIKey: XBJURDWULCKPGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8540994
• LogD (pH = 7.4): 0.43320525
• Log P: 2.774235
• 摩尔折射率: 141.6003 cm^3
• 极化性: 54.484245 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.49
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6