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

• ChemBase编号: 391998
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)C(c2ccccc2)OC)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COC(C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-26-18-10-8-16(9-11-18)14-22-12-13-23(15-19(22)24)21(25)20(27-2)17-6-4-3-5-7-17/h3-11,20H,12-15H2,1-2H3
• InChIKey: OAUQFXFKOSLDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-2-phenylacetyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-methoxy-2-phenylacetyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 1-(4-methoxybenzyl)-4-[methoxy(phenyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.412874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6930414
• LogD (pH = 7.4): 1.6930414
• Log P: 1.6930414
• 摩尔折射率: 101.8776 cm^3
• 极化性: 39.54834 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: 2.57
• LOG S: -4.08
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6