2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5,7-dimethylquinolin-8-ol

• ChemBase编号: 716439
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1c2c(c(cc(c2O)C)C)ccc1C(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccc2c(n1)c(O)c(cc2C)C
• InChI: InChI=1S/C18H22N2O4/c1-11-8-12(2)16(22)15-13(11)4-5-14(19-15)17(23)20-7-3-6-18(24,9-20)10-21/h4-5,8,21-22,24H,3,6-7,9-10H2,1-2H3
• InChIKey: BTRMGNSWAZNLIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5,7-dimethylquinolin-8-ol
• IUPAC传统名: 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5,7-dimethylquinolin-8-ol
• 别名: 2-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-5,7-dimethyl-8-quinolinol

理论计算性质

JChem

• Acid pKa: 9.623542
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5470501
• LogD (pH = 7.4): 1.5445787
• Log P: 1.5471499
• 摩尔折射率: 90.2278 cm^3
• 极化性: 35.479206 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.2
• LOG S: -2.51
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 2