methyl 2-[7-methyl-2-oxo-3-(piperidin-1-ylmethyl)-1,2-dihydroquinolin-1-yl]acetate

• ChemBase编号: 794949
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN1CCCCC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)c(CN2CCCCC2)cc2c1cc(C)cc2
• InChI: InChI=1S/C19H24N2O3/c1-14-6-7-15-11-16(12-20-8-4-3-5-9-20)19(23)21(17(15)10-14)13-18(22)24-2/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3
• InChIKey: QUYKRWYFPRXJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[7-methyl-2-oxo-3-(piperidin-1-ylmethyl)-1,2-dihydroquinolin-1-yl]acetate
• IUPAC传统名: methyl 2-[7-methyl-2-oxo-3-(piperidin-1-ylmethyl)quinolin-1-yl]acetate
• 别名: methyl [7-methyl-2-oxo-3-(1-piperidinylmethyl)-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): -0.7831712
• LogD (pH = 7.4): 0.9085489
• Log P: 2.2723992
• 摩尔折射率: 94.2906 cm^3
• 极化性: 36.04957 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.63
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4