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

• ChemBase编号: 853237
• 分子式: C24H26ClN3O3
• 平均质量: 439.93454
• 单一同位素质量: 439.16626939
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN1CCC(C(=O)OCC)CC1)Cc1ncccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)Cc1ccccn1)Cl
• InChI: InChI=1S/C24H26ClN3O3/c1-2-31-24(30)17-8-11-27(12-9-17)15-19-13-18-6-7-20(25)14-22(18)28(23(19)29)16-21-5-3-4-10-26-21/h3-7,10,13-14,17H,2,8-9,11-12,15-16H2,1H3
• InChIKey: WHQLYTPWRQYGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[7-chloro-2-oxo-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-3-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[7-chloro-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[7-chloro-2-oxo-1-(2-pyridinylmethyl)-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): 0.78572327
• LogD (pH = 7.4): 2.5237174
• Log P: 3.052864
• 摩尔折射率: 120.8916 cm^3
• 极化性: 46.691345 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: 2.58
• LOG S: -4.42
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5