1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 527869
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C16H27N3O3/c1-12-8-13(18-22-12)9-17-10-16(21)6-5-7-19(14(16)20)11-15(2,3)4/h8,17,21H,5-7,9-11H2,1-4H3
• InChIKey: DNOHCZJFCKOTNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4508505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6733166
• LogD (pH = 7.4): 0.7472991
• Log P: 0.92147976
• 摩尔折射率: 84.7613 cm^3
• 极化性: 32.821075 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.35
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6