4-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-3,3-dimethylpiperazin-2-one

• ChemBase编号: 468665
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)CC(c2cc3c(OCO3)cc2)c2ccccc2)C(C(=O)NCC1)(C)C
• Canonical SMILES: O=C(N1CCNC(=O)C1(C)C)CC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-22(2)21(26)23-10-11-24(22)20(25)13-17(15-6-4-3-5-7-15)16-8-9-18-19(12-16)28-14-27-18/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: CEAUWVOOKDBVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-3,3-dimethylpiperazin-2-one
• 别名: 4-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.820092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4647508
• LogD (pH = 7.4): 2.4647505
• Log P: 2.4647508
• 摩尔折射率: 104.0344 cm^3
• 极化性: 40.650223 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -2.74
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4