4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 380199
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(=O)N(CCN(C1C)Cc1c(c(c(cn1)C)OC)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C21H27N3O3/c1-14-12-22-19(15(2)20(14)27-5)13-23-10-11-24(21(25)16(23)3)17-6-8-18(26-4)9-7-17/h6-9,12,16H,10-11,13H2,1-5H3
• InChIKey: GFQKBVMSOFXEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.56521
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6901708
• LogD (pH = 7.4): 2.6038477
• Log P: 2.663533
• 摩尔折射率: 104.9331 cm^3
• 极化性: 40.627865 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.15
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5