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

• ChemBase编号: 634933
• 分子式: C25H28ClN3O3
• 平均质量: 453.96112
• 单一同位素质量: 453.18191945
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNC1CCN(Cc2ccccc2)CC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)c(CNC2CCN(CC2)Cc2ccccc2)cc2c1cc(Cl)cc2
• InChI: InChI=1S/C25H28ClN3O3/c1-32-24(30)17-29-23-14-21(26)8-7-19(23)13-20(25(29)31)15-27-22-9-11-28(12-10-22)16-18-5-3-2-4-6-18/h2-8,13-14,22,27H,9-12,15-17H2,1H3
• InChIKey: HUXOUNCZGCMDKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0990791
• LogD (pH = 7.4): 0.5179282
• Log P: 2.8808875
• 摩尔折射率: 126.6812 cm^3
• 极化性: 49.109905 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.95
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 7