4-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-5-methyl-1-phenylpiperazin-2-one

• ChemBase编号: 793711
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: N1(C(=O)CN(C(=O)COc2cc3c(OCO3)cc2)C(C1)C)c1ccccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)COc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C20H20N2O5/c1-14-10-22(15-5-3-2-4-6-15)19(23)11-21(14)20(24)12-25-16-7-8-17-18(9-16)27-13-26-17/h2-9,14H,10-13H2,1H3
• InChIKey: QVUWGVGCDCGGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-5-methyl-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-5-methyl-1-phenylpiperazin-2-one
• 别名: 4-[(1,3-benzodioxol-5-yloxy)acetyl]-5-methyl-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.2602
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5786022
• LogD (pH = 7.4): 1.5786022
• Log P: 1.5786022
• 摩尔折射率: 95.9159 cm^3
• 极化性: 37.66527 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4