4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 671855
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C1(=O)N(CCN(C1C)Cc1c(c(ccn1)OC)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C20H25N3O4/c1-14-20(24)23(15-5-7-16(25-2)8-6-15)12-11-22(14)13-17-19(27-4)18(26-3)9-10-21-17/h5-10,14H,11-13H2,1-4H3
• InChIKey: PTPWULHCFPMIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.565165
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2422023
• LogD (pH = 7.4): 1.474986
• Log P: 1.4790188
• 摩尔折射率: 101.3139 cm^3
• 极化性: 39.626705 Å^3
• 极化表面积: 64.13 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: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.59
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6