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

• ChemBase编号: 572047
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN1C(C)CCCC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)c(CN2CCCCC2C)cc2c1cc(Cl)cc2
• InChI: InChI=1S/C19H23ClN2O3/c1-13-5-3-4-8-21(13)11-15-9-14-6-7-16(20)10-17(14)22(19(15)24)12-18(23)25-2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3
• InChIKey: QSBUPWILPNKDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{7-chloro-3-[(2-methylpiperidin-1-yl)methyl]-2-oxo-1,2-dihydroquinolin-1-yl}acetate
• IUPAC传统名: methyl 2-{7-chloro-3-[(2-methylpiperidin-1-yl)methyl]-2-oxoquinolin-1-yl}acetate
• 别名: methyl [7-chloro-3-[(2-methyl-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): -0.35233286
• LogD (pH = 7.4): 1.2957587
• Log P: 2.7795975
• 摩尔折射率: 98.473 cm^3
• 极化性: 38.007008 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: 3.87
• LOG S: -3.15
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4