4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 357195
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N2O4/c1-14-3-6-17(7-4-14)23-11-15(2)22(12-21(23)25)20(24)10-16-5-8-18-19(9-16)27-13-26-18/h3-9,15H,10-13H2,1-2H3
• InChIKey: HGNHIPGHLSMBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(1,3-benzodioxol-5-ylacetyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.294027
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4094598
• LogD (pH = 7.4): 2.4094598
• Log P: 2.4094598
• 摩尔折射率: 99.7169 cm^3
• 极化性: 38.724472 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.46
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3