4-[3-(2-oxopiperidin-1-yl)propanoyl]-1-phenylpiperazin-2-one

• ChemBase编号: 696215
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)CN(C(=O)CCN2C(=O)CCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CCN1CCCCC1=O
• InChI: InChI=1S/C18H23N3O3/c22-16-8-4-5-10-19(16)11-9-17(23)20-12-13-21(18(24)14-20)15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2
• InChIKey: WWMBPNGHNJMJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-oxopiperidin-1-yl)propanoyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[3-(2-oxopiperidin-1-yl)propanoyl]-1-phenylpiperazin-2-one
• 别名: 4-[3-(2-oxo-1-piperidinyl)propanoyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302879
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.048867237
• LogD (pH = 7.4): 0.04886732
• Log P: 0.048867326
• 摩尔折射率: 89.664 cm^3
• 极化性: 34.603374 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.21
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4