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

• ChemBase编号: 645658
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN1CC(C(=O)OCC)CCC1)Cc1ccncc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1cc2ccc(cc2n(c1=O)Cc1ccncc1)F
• InChI: InChI=1S/C24H26FN3O3/c1-2-31-24(30)19-4-3-11-27(15-19)16-20-12-18-5-6-21(25)13-22(18)28(23(20)29)14-17-7-9-26-10-8-17/h5-10,12-13,19H,2-4,11,14-16H2,1H3
• InChIKey: SDTMPVAVISFPQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.044286825
• LogD (pH = 7.4): 1.8318857
• Log P: 2.665957
• 摩尔折射率: 116.6714 cm^3
• 极化性: 44.486477 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.75
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5