4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 603930
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C1(=O)N(CCN(C1C)Cc1cc2c(OCCO2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H24N2O4/c1-15-21(24)23(17-4-6-18(25-2)7-5-17)10-9-22(15)14-16-3-8-19-20(13-16)27-12-11-26-19/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: YKRYRQSOORKYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.567003
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.02825
• LogD (pH = 7.4): 2.435014
• Log P: 2.4436944
• 摩尔折射率: 102.024 cm^3
• 极化性: 39.788254 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.11
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4