1-(4-methoxyphenyl)-5-methyl-4-[3-(prop-2-en-1-yloxy)benzoyl]piperazin-2-one

• ChemBase编号: 709330
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(=O)N(CC1C)c1ccc(cc1)OC
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)OC
• InChI: InChI=1S/C22H24N2O4/c1-4-12-28-20-7-5-6-17(13-20)22(26)23-15-21(25)24(14-16(23)2)18-8-10-19(27-3)11-9-18/h4-11,13,16H,1,12,14-15H2,2-3H3
• InChIKey: KSPOFDNCORWPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-methyl-4-[3-(prop-2-en-1-yloxy)benzoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-5-methyl-4-[3-(prop-2-en-1-yloxy)benzoyl]piperazin-2-one
• 别名: 4-[3-(allyloxy)benzoyl]-1-(4-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.285801
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7085469
• LogD (pH = 7.4): 2.7085469
• Log P: 2.7085469
• 摩尔折射率: 106.9465 cm^3
• 极化性: 40.907585 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.4
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6