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

• ChemBase编号: 851446
• 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(c(cn2)C)OC)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C20H25N3O3/c1-14-11-21-16(15(2)20(14)26-4)12-22-9-10-23(19(24)13-22)17-7-5-6-8-18(17)25-3/h5-8,11H,9-10,12-13H2,1-4H3
• InChIKey: YUOUZUGHARNHAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.484215
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1307833
• LogD (pH = 7.4): 2.0358796
• Log P: 2.0947685
• 摩尔折射率: 100.4392 cm^3
• 极化性: 38.78936 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: 2.57
• LOG S: -3.99
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5