1-(6-ethyl-4-methylquinolin-2-yl)-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 386123
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(nc2c(c(c1)C)cc(cc2)CC)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)c1cc(C)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C18H24N2O2/c1-3-14-5-6-16-15(10-14)13(2)9-17(19-16)20-8-4-7-18(22,11-20)12-21/h5-6,9-10,21-22H,3-4,7-8,11-12H2,1-2H3
• InChIKey: LGSGTYLPTQDYDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-4-methylquinolin-2-yl)-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-(6-ethyl-4-methylquinolin-2-yl)-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-(6-ethyl-4-methyl-2-quinolinyl)-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.561752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.181836
• LogD (pH = 7.4): 3.2374837
• Log P: 3.3139424
• 摩尔折射率: 89.0902 cm^3
• 极化性: 35.014935 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.43
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3