3-(hydroxymethyl)-1-(2,5,7-trimethylquinoline-4-carbonyl)piperidin-3-ol

• ChemBase编号: 559327
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2C)C)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1cc(C)nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C19H24N2O3/c1-12-7-13(2)17-15(9-14(3)20-16(17)8-12)18(23)21-6-4-5-19(24,10-21)11-22/h7-9,22,24H,4-6,10-11H2,1-3H3
• InChIKey: HZSKQJSBDCMUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-(2,5,7-trimethylquinoline-4-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-(2,5,7-trimethylquinoline-4-carbonyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[(2,5,7-trimethyl-4-quinolinyl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5692598
• LogD (pH = 7.4): 1.5958842
• Log P: 1.596235
• 摩尔折射率: 93.2104 cm^3
• 极化性: 36.62553 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.19
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2