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

• ChemBase编号: 503901
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)CN(Cc2c(c(ccn2)OC)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C19H23N3O4/c1-24-15-6-4-5-14(11-15)22-10-9-21(13-18(22)23)12-16-19(26-3)17(25-2)7-8-20-16/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: VYTDOKDWHISZES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.526129
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6796971
• LogD (pH = 7.4): 0.9063536
• Log P: 0.9102546
• 摩尔折射率: 96.82 cm^3
• 极化性: 37.78966 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: 1.73
• LOG S: -3.28
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6