3-hydroxy-1-(2-methoxyethyl)-3-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}piperidin-2-one

• ChemBase编号: 606628
• 分子式: C19H36N2O3
• 平均质量: 340.50074
• 单一同位素质量: 340.27259302
• SMILES: C1(=O)C(CNC2CC(CC(C2)(C)C)(C)C)(O)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNC1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C19H36N2O3/c1-17(2)11-15(12-18(3,4)13-17)20-14-19(23)7-6-8-21(16(19)22)9-10-24-5/h15,20,23H,6-14H2,1-5H3
• InChIKey: XYQWYBDEELEGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4713125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3568745
• LogD (pH = 7.4): -0.56803274
• Log P: 1.8555515
• 摩尔折射率: 96.042 cm^3
• 极化性: 38.31339 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.89
• LOG S: -2.93
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5