N-ethyl-2-{4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-1-yl}acetamide

• ChemBase编号: 854784
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1nc2c(C)cccc2cc1CO
• InChI: InChI=1S/C19H26N4O2/c1-3-20-17(25)12-22-7-9-23(10-8-22)19-16(13-24)11-15-6-4-5-14(2)18(15)21-19/h4-6,11,24H,3,7-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: VHNNOKLGRZUBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[3-(hydroxymethyl)-8-methyl-2-quinolinyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.614527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8229747
• LogD (pH = 7.4): 1.6486328
• Log P: 1.6781178
• 摩尔折射率: 100.1807 cm^3
• 极化性: 39.03852 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 0.5
• LOG S: -2.12
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5