4-[2-(2-methoxyphenoxy)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 542303
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)C(Oc2c(OC)cccc2)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: COc1ccccc1OC(C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H24N2O4/c1-15-8-10-17(11-9-15)23-13-12-22(14-20(23)24)21(25)16(2)27-19-7-5-4-6-18(19)26-3/h4-11,16H,12-14H2,1-3H3
• InChIKey: YORYSPALFOUPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxyphenoxy)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-methoxyphenoxy)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[2-(2-methoxyphenoxy)propanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.297254
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.463308
• LogD (pH = 7.4): 2.463308
• Log P: 2.463308
• 摩尔折射率: 101.7285 cm^3
• 极化性: 39.454563 Å^3
• 极化表面积: 59.08 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: 2.54
• LOG S: -4.05
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5