3-{[(2-cyclooctylethyl)amino]methyl}-3-hydroxy-1-methylpiperidin-2-one

• ChemBase编号: 389356
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: C1(=O)C(O)(CNCCC2CCCCCCC2)CCCN1C
• Canonical SMILES: CN1CCCC(C1=O)(O)CNCCC1CCCCCCC1
• InChI: InChI=1S/C17H32N2O2/c1-19-13-7-11-17(21,16(19)20)14-18-12-10-15-8-5-3-2-4-6-9-15/h15,18,21H,2-14H2,1H3
• InChIKey: PUSXXDVCAMUXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-cyclooctylethyl)amino]methyl}-3-hydroxy-1-methylpiperidin-2-one
• IUPAC传统名: 3-{[(2-cyclooctylethyl)amino]methyl}-3-hydroxy-1-methylpiperidin-2-one
• 别名: 3-{[(2-cyclooctylethyl)amino]methyl}-3-hydroxy-1-methyl-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.462473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.88119084
• LogD (pH = 7.4): 0.1722652
• Log P: 2.2991595
• 摩尔折射率: 85.5619 cm^3
• 极化性: 33.935722 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -2.98
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5