methyl 2-(7-chloro-3-{[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydroquinolin-1-yl)acetate

• ChemBase编号: 722583
• 分子式: C24H33ClN4O3
• 平均质量: 460.99682
• 单一同位素质量: 460.22411862
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN1CCC(N2CCN(CC2)CC)CC1)CC(=O)OC
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)CC(=O)OC)Cl
• InChI: InChI=1S/C24H33ClN4O3/c1-3-26-10-12-28(13-11-26)21-6-8-27(9-7-21)16-19-14-18-4-5-20(25)15-22(18)29(24(19)31)17-23(30)32-2/h4-5,14-15,21H,3,6-13,16-17H2,1-2H3
• InChIKey: GUGRVBAOISQPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-chloro-3-{[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydroquinolin-1-yl)acetate
• IUPAC传统名: methyl 2-(7-chloro-3-{[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl}-2-oxoquinolin-1-yl)acetate
• 别名: methyl [7-chloro-3-{[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]methyl}-2-oxo-1(2H)-quinolinyl]acetate

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.73
• LOG S: -1.37
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

JChem

• LogD (pH = 5.5): -3.870936
• LogD (pH = 7.4): -0.5850751
• Log P: 1.74339
• 摩尔折射率: 128.162 cm^3
• 极化性: 49.531456 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0