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

• ChemBase编号: 461615
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN1CCN(CC1)C1CCCCC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)c(CN2CCN(CC2)C2CCCCC2)cc2c1cc(C)cc2
• InChI: InChI=1S/C24H33N3O3/c1-18-8-9-19-15-20(24(29)27(22(19)14-18)17-23(28)30-2)16-25-10-12-26(13-11-25)21-6-4-3-5-7-21/h8-9,14-15,21H,3-7,10-13,16-17H2,1-2H3
• InChIKey: DBWAFJYIKXPABA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.58
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.16

JChem

• 摩尔折射率: 119.2129 cm^3
• 极化性: 46.055855 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2796578
• LogD (pH = 7.4): 1.1045053
• Log P: 3.068423