1-(2,2-dimethylpropyl)-3-hydroxy-3-{[methyl(oxan-4-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 475552
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(C1CCOCC1)C)O
• Canonical SMILES: CN(C1CCOCC1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C17H32N2O3/c1-16(2,3)12-19-9-5-8-17(21,15(19)20)13-18(4)14-6-10-22-11-7-14/h14,21H,5-13H2,1-4H3
• InChIKey: JQOTYRQHKIBKOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[methyl(oxan-4-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[methyl(oxan-4-yl)amino]methyl}piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.456619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5294905
• LogD (pH = 7.4): -1.397047
• Log P: 0.89566207
• 摩尔折射率: 87.8494 cm^3
• 极化性: 34.634075 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -0.75
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5