4-[(3,4-dimethoxypyridin-2-yl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 516768
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CN(Cc2c(c(ccn2)OC)OC)C(C1)C)c1ccc(cc1)C
• Canonical SMILES: COc1c(nccc1OC)CN1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-5-7-16(8-6-14)23-11-15(2)22(13-19(23)24)12-17-20(26-4)18(25-3)9-10-21-17/h5-10,15H,11-13H2,1-4H3
• InChIKey: AZNRKOBALMHQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(3,4-dimethoxy-2-pyridinyl)methyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.03
• 极化表面积: 54.9 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.524818
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7587702
• LogD (pH = 7.4): 1.9938397
• Log P: 1.9979223
• 摩尔折射率: 99.8168 cm^3
• 极化性: 38.864697 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5