4-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 656918
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2cc(c(cc2)OC)CC=C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N2O3/c1-4-5-17-14-18(8-11-20(17)27-3)22(26)23-12-13-24(21(25)15-23)19-9-6-16(2)7-10-19/h4,6-11,14H,1,5,12-13,15H2,2-3H3
• InChIKey: OQJJYDITLUTGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(3-allyl-4-methoxybenzoyl)-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294955
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3303854
• LogD (pH = 7.4): 3.3303854
• Log P: 3.3303854
• 摩尔折射率: 106.2303 cm^3
• 极化性: 40.14737 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5