1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 689046
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)CN1C(=O)OC(C1=O)(C)C)c1ccccc1
• InChI: InChI=1S/C19H21N3O4/c1-18(2)16(24)22(17(25)26-18)12-15(23)21-10-8-19(13-20,9-11-21)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
• InChIKey: PDMQUWJMQHKTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.089893
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.443417
• LogD (pH = 7.4): 1.443417
• Log P: 1.443417
• 摩尔折射率: 92.8576 cm^3
• 极化性: 35.889587 Å^3
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.56
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 3