3-[2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one

• ChemBase编号: 453354
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCN1C(=O)OCCC1
• Canonical SMILES: O=C1CCC(CN1CCN1CCCOC1=O)(C)c1ccccc1
• InChI: InChI=1S/C18H24N2O3/c1-18(15-6-3-2-4-7-15)9-8-16(21)20(14-18)12-11-19-10-5-13-23-17(19)22/h2-4,6-7H,5,8-14H2,1H3
• InChIKey: WFUVXVCQHQVXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one
• IUPAC传统名: 3-[2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one
• 别名: 3-[2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7186778
• LogD (pH = 7.4): 1.7186779
• Log P: 1.7186779
• 摩尔折射率: 87.5306 cm^3
• 极化性: 34.083637 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.96
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4