1-[2-(azetidin-1-yl)-2-oxo-1-phenylethyl]-4-butylpiperazine-2,3-dione

• ChemBase编号: 821176
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCC1)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-2-3-10-21-13-14-22(19(25)18(21)24)16(15-8-5-4-6-9-15)17(23)20-11-7-12-20/h4-6,8-9,16H,2-3,7,10-14H2,1H3
• InChIKey: PBBIVBHUAQYTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(azetidin-1-yl)-2-oxo-1-phenylethyl]-4-butylpiperazine-2,3-dione
• IUPAC传统名: 1-[2-(azetidin-1-yl)-2-oxo-1-phenylethyl]-4-butylpiperazine-2,3-dione
• 别名: 1-(2-azetidin-1-yl-2-oxo-1-phenylethyl)-4-butylpiperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1126986
• LogD (pH = 7.4): 1.1126986
• Log P: 1.1126986
• 摩尔折射率: 94.5289 cm^3
• 极化性: 36.44779 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -3.77
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6