N-{[1-(2,2-dimethylpropyl)piperidin-3-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 838402
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: C1(=O)N(CC(=O)NCC2CN(CC(C)(C)C)CCC2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCC1CCCN(C1)CC(C)(C)C
• InChI: InChI=1S/C16H29N3O3/c1-16(2,3)12-18-6-4-5-13(10-18)9-17-14(20)11-19-7-8-22-15(19)21/h13H,4-12H2,1-3H3,(H,17,20)
• InChIKey: NKTTVFHFHAROEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,2-dimethylpropyl)piperidin-3-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{[1-(2,2-dimethylpropyl)piperidin-3-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{[1-(2,2-dimethylpropyl)piperidin-3-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.702966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5054803
• LogD (pH = 7.4): -1.3328363
• Log P: 0.9108144
• 摩尔折射率: 85.03 cm^3
• 极化性: 33.397778 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.24
• LOG S: -2.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6