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

• ChemBase编号: 348107
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN1C(CC)CCCC1)CC(=O)OC
• Canonical SMILES: CCC1CCCCN1Cc1cc2ccc(cc2n(c1=O)CC(=O)OC)Cl
• InChI: InChI=1S/C20H25ClN2O3/c1-3-17-6-4-5-9-22(17)12-15-10-14-7-8-16(21)11-18(14)23(20(15)25)13-19(24)26-2/h7-8,10-11,17H,3-6,9,12-13H2,1-2H3
• InChIKey: GEKYOMKVSRIBNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.018353613
• LogD (pH = 7.4): 1.5155284
• Log P: 3.30212
• 摩尔折射率: 102.997 cm^3
• 极化性: 39.84433 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -3.18
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4