4-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 676078
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)OC)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C20H24N2O3/c1-15-11-16(7-8-19(15)25-3)13-21-9-10-22(20(23)14-21)17-5-4-6-18(12-17)24-2/h4-8,11-12H,9-10,13-14H2,1-3H3
• InChIKey: YHGRSCUJJBECQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(4-methoxy-3-methylbenzyl)-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.527851
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.196374
• LogD (pH = 7.4): 2.7050347
• Log P: 2.7175477
• 摩尔折射率: 98.0771 cm^3
• 极化性: 37.920345 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5