4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 351402
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)OC)COC)CC1)c1c(C)cccc1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C21H26N2O3/c1-16-6-4-5-7-19(16)23-11-10-22(14-21(23)24)13-17-8-9-20(26-3)18(12-17)15-25-2/h4-9,12H,10-11,13-15H2,1-3H3
• InChIKey: APLUGTVYICLHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[4-methoxy-3-(methoxymethyl)benzyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.531208
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.365475
• LogD (pH = 7.4): 2.743246
• Log P: 2.7509959
• 摩尔折射率: 103.181 cm^3
• 极化性: 39.77288 Å^3
• 极化表面积: 42.01 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: 2.74
• LOG S: -4.12
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6