3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(quinolin-8-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 731367
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(Cc1c2ncccc2ccc1)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C20H27N3O3/c1-22(14-17-7-3-6-16-8-4-10-21-18(16)17)15-20(25)9-5-11-23(19(20)24)12-13-26-2/h3-4,6-8,10,25H,5,9,11-15H2,1-2H3
• InChIKey: LKZRBAMBTCWMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(quinolin-8-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(quinolin-8-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(quinolin-8-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0469222
• LogD (pH = 7.4): -0.44656822
• Log P: 1.1473242
• 摩尔折射率: 100.809 cm^3
• 极化性: 40.515804 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7