3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 409909
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(C(=O)N1OCCCC1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCO1)CCc1ccccc1
• InChI: InChI=1S/C18H25N3O3/c22-17(21-10-4-5-13-24-21)14-16-18(23)19-9-12-20(16)11-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,19,23)
• InChIKey: KNRBRRJUHRGKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-(2-phenylethyl)piperazin-2-one
• 别名: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-(2-phenylethyl)-2-piperazinone

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.295014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17717418
• LogD (pH = 7.4): 0.97113824
• Log P: 1.0507579
• 摩尔折射率: 91.2263 cm^3
• 极化性: 35.53811 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -1.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5