N-({1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 342725
• 分子式: C15H23N3O5
• 平均质量: 325.36022
• 单一同位素质量: 325.16377085
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C15H23N3O5/c1-10(19)16-8-11-4-6-17(7-5-11)12(20)9-18-13(21)15(2,3)23-14(18)22/h11H,4-9H2,1-3H3,(H,16,19)
• InChIKey: XBPUTZIWRXNDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.275228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88683575
• LogD (pH = 7.4): -0.8868357
• Log P: -0.8868357
• 摩尔折射率: 80.544 cm^3
• 极化性: 31.44065 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.19
• LOG S: -1.87
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4