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

• ChemBase编号: 470564
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)C(c2cc3c(OCO3)cc2)N(C)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CN(C(C(=O)N1CCN(C(=O)C1)c1ccccc1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H23N3O4/c1-22(2)20(15-8-9-17-18(12-15)28-14-27-17)21(26)23-10-11-24(19(25)13-23)16-6-4-3-5-7-16/h3-9,12,20H,10-11,13-14H2,1-2H3
• InChIKey: CZPGTXJWUIBIBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.300598
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28667325
• LogD (pH = 7.4): 1.4005855
• Log P: 1.4730515
• 摩尔折射率: 103.3219 cm^3
• 极化性: 40.327038 Å^3
• 极化表面积: 62.32 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: 2.58
• LOG S: -4.18
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4